(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine

C30H31ClN6O — CID 123243998

IUPAC(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
SMILES[C-]#[N+]c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1
InChIInChI=1S/C30H31ClN6O/c1-20-8-10-21(11-9-20)18-37-29-25(15-27(32-2)35-28(29)23-14-24(31)17-33-16-23)34-30(37)36-12-13-38-19-26(36)22-6-4-3-5-7-22/h3-7,14-17,20-21,26H,8-13,18-19H2,1H3/t20?,21?,26-/m0/s1
InChIKeyFISBASDHDMXNBE-NSOLWDIASA-N
MW527.07 g/mol
LogP7.10
Rot. Bonds5

About (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine

(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (PubChem CID 123243998) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
PubChem CID123243998
Molecular FormulaC30H31ClN6O
Molecular Weight527.07 g/mol
Exact Mass526.22
IUPAC Name(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
SMILES[C-]#[N+]c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1
InChIInChI=1S/C30H31ClN6O/c1-20-8-10-21(11-9-20)18-37-29-25(15-27(32-2)35-28(29)23-14-24(31)17-33-16-23)34-30(37)36-12-13-38-19-26(36)22-6-4-3-5-7-22/h3-7,14-17,20-21,26H,8-13,18-19H2,1H3/t20?,21?,26-/m0/s1
InChIKeyFISBASDHDMXNBE-NSOLWDIASA-N
XLogP7.10
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine with MolForge

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Related Compounds

3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one
CID 136216281
N-(2-chloro-6-methylphenyl)-12-morpholin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9908658
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
3-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 136228368
3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136499226
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]purine
CID 145987281
4-[[4-(2-Methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine
CID 146315950
13-Chloro-6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11212921
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]morpholine
CID 11454703
N-(2-chloro-6-methylphenyl)-1-(6-(5-(2-morpholinoethyl)pyridin-2-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-2-amine
CID 15949887
N4-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-yl)-2-methyl-N6-(2-morpholinoethyl)pyrimidine-4,6-diamine
CID 15950062
N4-(6-(2-(2-chloro-6-methylphenylamino)-1H-benzo[d]imidazol-1-yl)pyrimidin-4-yl)-5-methyl-N6-(2-morpholinoethyl)pyrimidine-4,6-diamine
CID 15950063

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The IUPAC name of (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (CID 123243998) is (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.
What is the SMILES notation for (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The canonical SMILES for (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is [C-]#[N+]c1cc2nc(N3CCOC[C@H]3c3ccccc3)n(CC3CCC(C)CC3)c2c(-c2cncc(Cl)c2)n1.
What is the InChIKey of (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The InChIKey is FISBASDHDMXNBE-NSOLWDIASA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-20-8-10-21(11-9-20)18-37-29-25(15-27(32-2)35-28(29)23-14-24(31)17-33-16-23)34-30(37)36-12-13-38-19-26(36)22-6-4-3-5-7-22/h3-7,14-17,20-21,26H,8-13,18-19H2,1H3/t20?,21?,26-/m0/s1.
What are the key properties of (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
(3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine has a molecular weight of 527.07 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(5-chloro-3-pyridinyl)-6-isocyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is sourced from PubChem (CID 123243998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).