(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide

C28H27ClN4O3 — CID 76901577

IUPAC(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2cccc(c2)CCCc2[nH]c3ccc(=O)[nH]c3c2CC(=O)N1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3/c1-33(20-10-8-19(29)9-11-20)28(36)24-15-18-6-2-4-17(14-18)5-3-7-22-21(16-26(35)31-24)27-23(30-22)12-13-25(34)32-27/h2,4,6,8-14,24,30H,3,5,7,15-16H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyDHWCRZNPYLNFPR-DEOSSOPVSA-N
MW503.00 g/mol
LogP3.93
Rot. Bonds2

About (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide

(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide (PubChem CID 76901577) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide.

Molecular Properties

Compound Name(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide
PubChem CID76901577
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide
SMILESCN(C(=O)[C@@H]1Cc2cccc(c2)CCCc2[nH]c3ccc(=O)[nH]c3c2CC(=O)N1)c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3/c1-33(20-10-8-19(29)9-11-20)28(36)24-15-18-6-2-4-17(14-18)5-3-7-22-21(16-26(35)31-24)27-23(30-22)12-13-25(34)32-27/h2,4,6,8-14,24,30H,3,5,7,15-16H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1
InChIKeyDHWCRZNPYLNFPR-DEOSSOPVSA-N
XLogP3.93
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide?
The IUPAC name of (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide (CID 76901577) is (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide.
What is the SMILES notation for (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide?
The canonical SMILES for (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide is CN(C(=O)[C@@H]1Cc2cccc(c2)CCCc2[nH]c3ccc(=O)[nH]c3c2CC(=O)N1)c1ccc(Cl)cc1.
What is the InChIKey of (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide?
The InChIKey is DHWCRZNPYLNFPR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-33(20-10-8-19(29)9-11-20)28(36)24-15-18-6-2-4-17(14-18)5-3-7-22-21(16-26(35)31-24)27-23(30-22)12-13-25(34)32-27/h2,4,6,8-14,24,30H,3,5,7,15-16H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1.
What are the key properties of (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide?
(17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 3.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-chlorophenyl)-N-methyl-10,15-dioxo-6,11,16-triazatetracyclo[17.3.1.05,13.07,12]tricosa-1(23),5(13),7(12),8,19,21-hexaene-17-carboxamide is sourced from PubChem (CID 76901577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).