(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide

C24H27ClN4O5 — CID 170038412

IUPAC(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3cccc(Cl)c3C)cn2N2[C@H]3COC[C@H]3C[C@@H]12
InChIInChI=1S/C24H27ClN4O5/c1-4-27-19-8-15-11-34-12-18(15)29(19)28-10-16(21(30)22(31)20(28)24(27)33)23(32)26(3)9-14-6-5-7-17(25)13(14)2/h5-7,10,15,18-19,31H,4,8-9,11-12H2,1-3H3/t15-,18+,19+/m1/s1
InChIKeyWYPFDRYTUYONMJ-MNEFBYGVSA-N
MW486.96 g/mol
LogP1.95
Rot. Bonds4

About (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide

(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide (PubChem CID 170038412) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide.

Molecular Properties

Compound Name(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide
PubChem CID170038412
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3cccc(Cl)c3C)cn2N2[C@H]3COC[C@H]3C[C@@H]12
InChIInChI=1S/C24H27ClN4O5/c1-4-27-19-8-15-11-34-12-18(15)29(19)28-10-16(21(30)22(31)20(28)24(27)33)23(32)26(3)9-14-6-5-7-17(25)13(14)2/h5-7,10,15,18-19,31H,4,8-9,11-12H2,1-3H3/t15-,18+,19+/m1/s1
InChIKeyWYPFDRYTUYONMJ-MNEFBYGVSA-N
XLogP1.95
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide with MolForge

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Related Compounds

(4S,6S)-N-[(3-chloro-2-methylphenyl)methyl]-10-hydroxy-N,4,7-trimethyl-8,11-dioxo-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 170038285
(3R,6S)-7-ethyl-10-hydroxy-N,3-dimethyl-N-[(2-methyl-4-phosphanylphenyl)methyl]-8,11-dioxo-1,2,7-triazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 170038393
(7S)-N-[(2,4-dimethylphenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037836
(10S)-4-[3-(2,4-difluorophenyl)propanoyl]-9-ethyl-6-hydroxy-12-oxa-1,2,9-triazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-5,8-dione
CID 158911665
2-chloro-N-[(2-chlorophenyl)methyl]-5-hydroxy-N-methylbenzamide
CID 106501484
(5R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162139549
(7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 158042480
(10S)-4-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-9-methyl-1,2,9-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-3,6,11,13,15-pentaene-5,8-dione
CID 159303511
(1R,2S,13S)-8-[3-(3-chloro-2-fluorophenyl)propanoyl]-6-hydroxy-3-methyl-17-oxa-3,10,11-triazatetracyclo[11.3.1.02,11.05,10]heptadeca-5,8-diene-4,7-dione
CID 158633948
(2'R,3R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-9-hydroxy-2'-(hydroxymethyl)-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclopropane]-7-carboxamide;hydrochloride
CID 90311819
(2S,7S)-8-ethyl-N-[(2-fluoro-4-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422218
2-[(3-chloro-2-methylphenyl)methyl-methylamino]acetic acid
CID 136560023

Frequently Asked Questions

What is the IUPAC name of (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide?
The IUPAC name of (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide (CID 170038412) is (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide.
What is the SMILES notation for (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide?
The canonical SMILES for (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide is CCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3cccc(Cl)c3C)cn2N2[C@H]3COC[C@H]3C[C@@H]12.
What is the InChIKey of (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide?
The InChIKey is WYPFDRYTUYONMJ-MNEFBYGVSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-4-27-19-8-15-11-34-12-18(15)29(19)28-10-16(21(30)22(31)20(28)24(27)33)23(32)26(3)9-14-6-5-7-17(25)13(14)2/h5-7,10,15,18-19,31H,4,8-9,11-12H2,1-3H3/t15-,18+,19+/m1/s1.
What are the key properties of (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide?
(10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide has a molecular weight of 486.96 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,12S,16R)-N-[(3-chloro-2-methylphenyl)methyl]-9-ethyl-6-hydroxy-N-methyl-5,8-dioxo-14-oxa-1,2,9-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-3,6-diene-4-carboxamide is sourced from PubChem (CID 170038412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).