CID 177214696

C36H34ClMnN7O4 — CID 177214696

IUPAC—
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2]
InChIInChI=1S/C36H34ClN7O4.Mn/c1-20-23(9-6-12-26(20)39-33-31-29(17-38-41-33)42(2)36(47)43(3)35(31)46)24-10-5-11-25(32(24)37)27-16-22-13-14-28(30(22)34(40-27)48-4)44-18-21(19-44)8-7-15-45;/h5-6,9-12,16-17,28H,7-8,13-14,18-19H2,1-4H3,(H,39,41);/q-2;+2/t28-;/m0./s1
InChIKeySAWMOOSNZOCEOL-JCOPYZAKSA-N
MW719.10 g/mol
LogP5.24
Rot. Bonds9

About CID 177214696

CID 177214696 (PubChem CID 177214696) has the molecular formula C36H34ClMnN7O4 and a molecular weight of 719.10 g/mol.

Molecular Properties

Compound NameCID 177214696
PubChem CID177214696
Molecular FormulaC36H34ClMnN7O4
Molecular Weight719.10 g/mol
Exact Mass718.17
IUPAC Name—
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2]
InChIInChI=1S/C36H34ClN7O4.Mn/c1-20-23(9-6-12-26(20)39-33-31-29(17-38-41-33)42(2)36(47)43(3)35(31)46)24-10-5-11-25(32(24)37)27-16-22-13-14-28(30(22)34(40-27)48-4)44-18-21(19-44)8-7-15-45;/h5-6,9-12,16-17,28H,7-8,13-14,18-19H2,1-4H3,(H,39,41);/q-2;+2/t28-;/m0./s1
InChIKeySAWMOOSNZOCEOL-JCOPYZAKSA-N
XLogP5.24
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.10
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 177216315
CID 177216315
5-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[3-(3-oxopropyl)pyrrolidin-3-id-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3,7-trimethylpyrimido[4,5-d]pyrimidine-2,4-dione;manganese(2+)
CID 177216146
5-[3-[2-chloro-3-[(7R)-1-methoxy-7-[(5S)-2-oxo-1,7-diazaspiro[4.4]nonan-7-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
CID 177215191
5-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-[3-(3-oxopropyl)pyrrolidin-3-id-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-3-methylpyrido[3,4-d]pyridazin-4-one;manganese(2+)
CID 177215726
ethyl (1R,5S)-3-[(7S)-3-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 177214349
5-[3-[2-chloro-3-(6-methoxy-5-methyl-2-pyridinyl)phenyl]-2-methylanilino]-1,3-dimethylpyrimido[4,5-d]pyridazine-2,4-dione
CID 177214847
ethyl 1-[(7R)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperidine-4-carboxylate
CID 177214395
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5S)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216554
5-[3-[2-chloro-3-[(7S)-7-[(5R)-3-(2-hydroxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215022
5-[3-[2-chloro-3-[(7S)-1-methoxy-7-[(5R)-8-(2-methoxyethyl)-7-oxo-2,6,8-triazaspiro[4.5]decan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215699
N-[[1-[(7R)-3-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]pyrrolidin-3-yl]methyl]-N-(2-hydroxyethyl)formamide
CID 177215415
5-[3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215516

Frequently Asked Questions

What is the IUPAC name of CID 177214696?
The IUPAC name of CID 177214696 (CID 177214696) is not available.
What is the SMILES notation for CID 177214696?
The canonical SMILES for CID 177214696 is COc1nc(-c2cccc(-c3cccc(Nc4nncc5c4c(=O)n(C)c(=O)n5C)c3C)c2Cl)cc2c1[C@@H](N1C[C-](CC[C-]=O)C1)CC2.[Mn+2].
What is the InChIKey of CID 177214696?
The InChIKey is SAWMOOSNZOCEOL-JCOPYZAKSA-N. The full InChI is InChI=1S/C36H34ClN7O4.Mn/c1-20-23(9-6-12-26(20)39-33-31-29(17-38-41-33)42(2)36(47)43(3)35(31)46)24-10-5-11-25(32(24)37)27-16-22-13-14-28(30(22)34(40-27)48-4)44-18-21(19-44)8-7-15-45;/h5-6,9-12,16-17,28H,7-8,13-14,18-19H2,1-4H3,(H,39,41);/q-2;+2/t28-;/m0./s1.
What are the key properties of CID 177214696?
CID 177214696 has a molecular weight of 719.10 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177214696 is sourced from PubChem (CID 177214696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).