(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

C22H25ClN4O4 — CID 170038285

IUPAC(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
SMILESCc1c(Cl)cccc1CN(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(C)[C@@H]1C[C@H](C)CN12
InChIInChI=1S/C22H25ClN4O4/c1-12-8-17-25(4)22(31)18-20(29)19(28)15(11-27(18)26(17)9-12)21(30)24(3)10-14-6-5-7-16(23)13(14)2/h5-7,11-12,17,29H,8-10H2,1-4H3/t12-,17-/m0/s1
InChIKeyZZPHXWHQWKLFFL-SJCJKPOMSA-N
MW444.92 g/mol
LogP2.18
Rot. Bonds3

About (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

(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 (PubChem CID 170038285) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170038285
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Name(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
SMILESCc1c(Cl)cccc1CN(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(C)[C@@H]1C[C@H](C)CN12
InChIInChI=1S/C22H25ClN4O4/c1-12-8-17-25(4)22(31)18-20(29)19(28)15(11-27(18)26(17)9-12)21(30)24(3)10-14-6-5-7-16(23)13(14)2/h5-7,11-12,17,29H,8-10H2,1-4H3/t12-,17-/m0/s1
InChIKeyZZPHXWHQWKLFFL-SJCJKPOMSA-N
XLogP2.18
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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
(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
(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-chloro-N-[(2-chlorophenyl)methyl]-5-hydroxy-N-methylbenzamide
CID 106501484
2-[(3-chloro-2-methylphenyl)methyl-methylamino]acetic acid
CID 136560023
(2'S,4S)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312448
2-[(2-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399794
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CID 103717353
3-chloro-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107098400
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(Cl)cccc1CN(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(C)[C@@H]1C[C@H](C)CN12.
What is the InChIKey of (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?
The InChIKey is ZZPHXWHQWKLFFL-SJCJKPOMSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-12-8-17-25(4)22(31)18-20(29)19(28)15(11-27(18)26(17)9-12)21(30)24(3)10-14-6-5-7-16(23)13(14)2/h5-7,11-12,17,29H,8-10H2,1-4H3/t12-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.92 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).