(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

C23H29N4O4P — CID 170038393

IUPAC(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3ccc(P)cc3C)cn2N2[C@H](C)CC[C@@H]12
InChIInChI=1S/C23H29N4O4P/c1-5-25-18-9-6-14(3)27(18)26-12-17(20(28)21(29)19(26)23(25)31)22(30)24(4)11-15-7-8-16(32)10-13(15)2/h7-8,10,12,14,18,29H,5-6,9,11,32H2,1-4H3/t14-,18+/m1/s1
InChIKeyFZMZFPHMWJQNHK-KDOFPFPSSA-N
MW456.48 g/mol
LogP1.56
Rot. Bonds4

About (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

(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 (PubChem CID 170038393) has the molecular formula C23H29N4O4P and a molecular weight of 456.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170038393
Molecular FormulaC23H29N4O4P
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Name(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
SMILESCCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3ccc(P)cc3C)cn2N2[C@H](C)CC[C@@H]12
InChIInChI=1S/C23H29N4O4P/c1-5-25-18-9-6-14(3)27(18)26-12-17(20(28)21(29)19(26)23(25)31)22(30)24(4)11-15-7-8-16(32)10-13(15)2/h7-8,10,12,14,18,29H,5-6,9,11,32H2,1-4H3/t14-,18+/m1/s1
InChIKeyFZMZFPHMWJQNHK-KDOFPFPSSA-N
XLogP1.56
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4R,7S)-13-[3-(2,4-difluorophenyl)propanoyl]-8-ethyl-11-hydroxy-4-methyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 159612766
(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
(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
(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
(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
(7S)-N-[(2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxospiro[1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-5,1'-cyclobutane]-13-carboxamide
CID 149163825
(7S)-N-[(4-fluoro-2-methylphenyl)methyl]-11-hydroxy-9,12-dioxo-8-[[(2S)-oxolan-2-yl]methyl]-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 170037751
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-N,4-dimethylbenzamide
CID 79763940
2,5-dichloro-N-[(2,4-dimethylphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 114917420
2,4-dibromo-N-[(2,4-dimethylphenyl)methyl]-N-methylbenzamide
CID 107951738

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)c2c(O)c(=O)c(C(=O)N(C)Cc3ccc(P)cc3C)cn2N2[C@H](C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is FZMZFPHMWJQNHK-KDOFPFPSSA-N. The full InChI is InChI=1S/C23H29N4O4P/c1-5-25-18-9-6-14(3)27(18)26-12-17(20(28)21(29)19(26)23(25)31)22(30)24(4)11-15-7-8-16(32)10-13(15)2/h7-8,10,12,14,18,29H,5-6,9,11,32H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170038393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).