ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate

C28H33ClN6O3 — CID 143397700

IUPACethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)Cl)C(=O)N(C)C3C2)cc1
InChIInChI=1S/C28H33ClN6O3/c1-4-38-28(37)20-11-9-19(10-12-20)15-34-13-14-35-16-23-30-22-8-6-5-7-21(22)26(31-23)32-25(18(2)29)27(36)33(3)24(35)17-34/h5-12,18,24-25H,4,13-17H2,1-3H3,(H,30,31,32)/t18?,24?,25-/m0/s1
InChIKeyNOHFXKTWMHPYME-VHNLKAGOSA-N
MW537.06 g/mol
LogP3.33
Rot. Bonds5

About ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate

ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate (PubChem CID 143397700) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate
PubChem CID143397700
Molecular FormulaC28H33ClN6O3
Molecular Weight537.06 g/mol
Exact Mass536.23
IUPAC Nameethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)Cl)C(=O)N(C)C3C2)cc1
InChIInChI=1S/C28H33ClN6O3/c1-4-38-28(37)20-11-9-19(10-12-20)15-34-13-14-35-16-23-30-22-8-6-5-7-21(22)26(31-23)32-25(18(2)29)27(36)33(3)24(35)17-34/h5-12,18,24-25H,4,13-17H2,1-3H3,(H,30,31,32)/t18?,24?,25-/m0/s1
InChIKeyNOHFXKTWMHPYME-VHNLKAGOSA-N
XLogP3.33
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate (CID 143397700) is ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2CCN3Cc4nc(c5ccccc5n4)N[C@@H](C(C)Cl)C(=O)N(C)C3C2)cc1.
What is the InChIKey of ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate?
The InChIKey is NOHFXKTWMHPYME-VHNLKAGOSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-4-38-28(37)20-11-9-19(10-12-20)15-34-13-14-35-16-23-30-22-8-6-5-7-21(22)26(31-23)32-25(18(2)29)27(36)33(3)24(35)17-34/h5-12,18,24-25H,4,13-17H2,1-3H3,(H,30,31,32)/t18?,24?,25-/m0/s1.
What are the key properties of ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate?
ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate has a molecular weight of 537.06 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(11R)-11-(1-chloroethyl)-9-methyl-10-oxo-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]methyl]benzoate is sourced from PubChem (CID 143397700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).