2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

C29H34ClN7O — CID 86724564

IUPAC2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCC(=O)N1CCN(c2nc3cc(C#N)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@@H]2CCC[C@H]21
InChIInChI=1S/C29H34ClN7O/c1-18-6-8-20(9-7-18)17-37-28-24(13-23(14-31)33-27(28)21-12-22(30)16-32-15-21)34-29(37)36-11-10-35(19(2)38)25-4-3-5-26(25)36/h12-13,15-16,18,20,25-26H,3-11,17H2,1-2H3/t18?,20?,25-,26-/m1/s1
InChIKeyMXJOIAGUHUDMRM-KBZSMJFYSA-N
MW532.09 g/mol
LogP5.43
Rot. Bonds4

About 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile

2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (PubChem CID 86724564) has the molecular formula C29H34ClN7O and a molecular weight of 532.09 g/mol. Its IUPAC name is 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
PubChem CID86724564
Molecular FormulaC29H34ClN7O
Molecular Weight532.09 g/mol
Exact Mass531.25
IUPAC Name2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
SMILESCC(=O)N1CCN(c2nc3cc(C#N)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@@H]2CCC[C@H]21
InChIInChI=1S/C29H34ClN7O/c1-18-6-8-20(9-7-18)17-37-28-24(13-23(14-31)33-27(28)21-12-22(30)16-32-15-21)34-29(37)36-11-10-35(19(2)38)25-4-3-5-26(25)36/h12-13,15-16,18,20,25-26H,3-11,17H2,1-2H3/t18?,20?,25-,26-/m1/s1
InChIKeyMXJOIAGUHUDMRM-KBZSMJFYSA-N
XLogP5.43
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.09
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The IUPAC name of 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile (CID 86724564) is 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The canonical SMILES for 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is CC(=O)N1CCN(c2nc3cc(C#N)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@@H]2CCC[C@H]21.
What is the InChIKey of 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
The InChIKey is MXJOIAGUHUDMRM-KBZSMJFYSA-N. The full InChI is InChI=1S/C29H34ClN7O/c1-18-6-8-20(9-7-18)17-37-28-24(13-23(14-31)33-27(28)21-12-22(30)16-32-15-21)34-29(37)36-11-10-35(19(2)38)25-4-3-5-26(25)36/h12-13,15-16,18,20,25-26H,3-11,17H2,1-2H3/t18?,20?,25-,26-/m1/s1.
What are the key properties of 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile?
2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile has a molecular weight of 532.09 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile is sourced from PubChem (CID 86724564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).