19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one

C28H28N4O2 — CID 46907784

IUPAC19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one
SMILESCC(C)n1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)N=C3
InChIInChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1
InChIKeyJPKZOLAMWIKKME-QHCPKHFHSA-N
MW452.56 g/mol
LogP5.69
Rot. Bonds2

About 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one

19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one (PubChem CID 46907784) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one.

Molecular Properties

Compound Name19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one
PubChem CID46907784
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one
SMILESCC(C)n1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)N=C3
InChIInChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1
InChIKeyJPKZOLAMWIKKME-QHCPKHFHSA-N
XLogP5.69
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one?
The IUPAC name of 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one (CID 46907784) is 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one.
What is the SMILES notation for 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one?
The canonical SMILES for 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one is CC(C)n1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)N=C3.
What is the InChIKey of 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one?
The InChIKey is JPKZOLAMWIKKME-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1.
What are the key properties of 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one?
19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one has a molecular weight of 452.56 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-7-[(2S)-oxan-2-yl]-3-propan-2-yl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),12,17,20-nonaen-14-one is sourced from PubChem (CID 46907784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).