[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate

C126H106N8O20 — CID 172920907

IUPAC[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3Cc2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3-c2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC2CCCCC2)C1=O.CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3
InChIInChI=1S/C33H26N2O5.C32H32N2O5.C31H28N2O5.C30H20N2O5/c1-20-8-6-7-11-24(20)31(37)23-12-14-28-26(18-23)30-29(35(28)19-22-9-4-3-5-10-22)15-13-25-32(38)27(34-40-21(2)36)16-17-39-33(25)30;1-5-7-11-21(6-2)18-34-26-15-13-22(29(36)23-12-9-8-10-19(23)3)17-25(26)28-27(34)16-14-24-30(37)32(38-31(24)28)33-39-20(4)35;1-18-8-6-7-11-22(18)28(35)21-12-14-25-24(16-21)27-26(33(25)17-20-9-4-3-5-10-20)15-13-23-29(36)31(37-30(23)27)32-38-19(2)34;1-17-8-6-7-11-21(17)27(34)19-12-14-24-23(16-19)26-25(32(24)20-9-4-3-5-10-20)15-13-22-28(35)30(36-29(22)26)31-37-18(2)33/h3-15,18H,16-17,19H2,1-2H3;8-10,12-17,21H,5-7,11,18H2,1-4H3;6-8,11-16,20H,3-5,9-10,17H2,1-2H3;3-16H,1-2H3/b34-27+;33-32-;32-31-;31-30-
InChIKeyDRFAJNKGFWOKPV-WSYGTLCUSA-N
MW2052.27 g/mol
LogP25.41
Rot. Bonds23

About [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate

[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate (PubChem CID 172920907) has the molecular formula C126H106N8O20 and a molecular weight of 2052.27 g/mol. Its IUPAC name is [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate
PubChem CID172920907
Molecular FormulaC126H106N8O20
Molecular Weight2052.27 g/mol
Exact Mass2050.75
IUPAC Name[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3Cc2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3-c2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC2CCCCC2)C1=O.CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3
InChIInChI=1S/C33H26N2O5.C32H32N2O5.C31H28N2O5.C30H20N2O5/c1-20-8-6-7-11-24(20)31(37)23-12-14-28-26(18-23)30-29(35(28)19-22-9-4-3-5-10-22)15-13-25-32(38)27(34-40-21(2)36)16-17-39-33(25)30;1-5-7-11-21(6-2)18-34-26-15-13-22(29(36)23-12-9-8-10-19(23)3)17-25(26)28-27(34)16-14-24-30(37)32(38-31(24)28)33-39-20(4)35;1-18-8-6-7-11-22(18)28(35)21-12-14-25-24(16-21)27-26(33(25)17-20-9-4-3-5-10-20)15-13-23-29(36)31(37-30(23)27)32-38-19(2)34;1-17-8-6-7-11-21(17)27(34)19-12-14-24-23(16-19)26-25(32(24)20-9-4-3-5-10-20)15-13-22-28(35)30(36-29(22)26)31-37-18(2)33/h3-15,18H,16-17,19H2,1-2H3;8-10,12-17,21H,5-7,11,18H2,1-4H3;6-8,11-16,20H,3-5,9-10,17H2,1-2H3;3-16H,1-2H3/b34-27+;33-32-;32-31-;31-30-
InChIKeyDRFAJNKGFWOKPV-WSYGTLCUSA-N
XLogP25.41
TPSA347.84 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002052.27
LogP ≤ 525.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate (CID 172920907) is [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate is CC(=O)O/N=C1\CCOc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3Cc2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3-c2ccccc2)C1=O.CC(=O)O/N=C1\Oc2c(ccc3c2c2cc(C(=O)c4ccccc4C)ccc2n3CC2CCCCC2)C1=O.CCCCC(CC)Cn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=O)/C(=N/OC(C)=O)O3.
What is the InChIKey of [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate?
The InChIKey is DRFAJNKGFWOKPV-WSYGTLCUSA-N. The full InChI is InChI=1S/C33H26N2O5.C32H32N2O5.C31H28N2O5.C30H20N2O5/c1-20-8-6-7-11-24(20)31(37)23-12-14-28-26(18-23)30-29(35(28)19-22-9-4-3-5-10-22)15-13-25-32(38)27(34-40-21(2)36)16-17-39-33(25)30;1-5-7-11-21(6-2)18-34-26-15-13-22(29(36)23-12-9-8-10-19(23)3)17-25(26)28-27(34)16-14-24-30(37)32(38-31(24)28)33-39-20(4)35;1-18-8-6-7-11-22(18)28(35)21-12-14-25-24(16-21)27-26(33(25)17-20-9-4-3-5-10-20)15-13-23-29(36)31(37-30(23)27)32-38-19(2)34;1-17-8-6-7-11-21(17)27(34)19-12-14-24-23(16-19)26-25(32(24)20-9-4-3-5-10-20)15-13-22-28(35)30(36-29(22)26)31-37-18(2)33/h3-15,18H,16-17,19H2,1-2H3;8-10,12-17,21H,5-7,11,18H2,1-4H3;6-8,11-16,20H,3-5,9-10,17H2,1-2H3;3-16H,1-2H3/b34-27+;33-32-;32-31-;31-30-.
What are the key properties of [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate?
[(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate has a molecular weight of 2052.27 g/mol, XLogP of 25.41, 23 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-benzyl-16-(2-methylbenzoyl)-7-oxo-3-oxa-12-azatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),9,13(18),14,16-hexaen-6-ylidene]amino] acetate;[(Z)-[6-(cyclohexylmethyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[6-(2-ethylhexyl)-9-(2-methylbenzoyl)-3-oxofuro[3,2-c]carbazol-2-ylidene]amino] acetate;[(Z)-[9-(2-methylbenzoyl)-3-oxo-6-phenylfuro[3,2-c]carbazol-2-ylidene]amino] acetate is sourced from PubChem (CID 172920907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).