4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

C31H34N4O2 — CID 11712960

IUPAC4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1ccnc2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12
InChIInChI=1S/C31H34N4O2/c1-37-30-14-16-33-27-12-11-24(18-26(27)30)25-13-15-34-28(19-25)29(17-21-5-3-2-4-6-21)35-31(36)23-9-7-22(20-32)8-10-23/h2-6,11-16,18-19,22-23,29H,7-10,17,20,32H2,1H3,(H,35,36)
InChIKeyXVKXPCKLPHGUKG-UHFFFAOYSA-N
MW494.64 g/mol
LogP5.47
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11712960) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11712960
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1ccnc2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12
InChIInChI=1S/C31H34N4O2/c1-37-30-14-16-33-27-12-11-24(18-26(27)30)25-13-15-34-28(19-25)29(17-21-5-3-2-4-6-21)35-31(36)23-9-7-22(20-32)8-10-23/h2-6,11-16,18-19,22-23,29H,7-10,17,20,32H2,1H3,(H,35,36)
InChIKeyXVKXPCKLPHGUKG-UHFFFAOYSA-N
XLogP5.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 11712960) is 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is COc1ccnc2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12.
What is the InChIKey of 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is XVKXPCKLPHGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-37-30-14-16-33-27-12-11-24(18-26(27)30)25-13-15-34-28(19-25)29(17-21-5-3-2-4-6-21)35-31(36)23-9-7-22(20-32)8-10-23/h2-6,11-16,18-19,22-23,29H,7-10,17,20,32H2,1H3,(H,35,36).
What are the key properties of 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[4-(4-methoxyquinolin-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11712960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).