2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide

C34H45N5O2 — CID 126644785

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNCC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C34H45N5O2/c1-23-7-8-27(17-24(23)2)22-41-32-6-4-5-31(32)38-34(40)30-18-29(21-37-33(30)35)28-11-9-25(10-12-28)19-36-20-26-13-15-39(3)16-14-26/h7-12,17-18,21,26,31-32,36H,4-6,13-16,19-20,22H2,1-3H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1
InChIKeyCCXLHKFBAWGXQQ-ACHIHNKUSA-N
MW555.77 g/mol
LogP5.25
Rot. Bonds10

About 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644785) has the molecular formula C34H45N5O2 and a molecular weight of 555.77 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID126644785
Molecular FormulaC34H45N5O2
Molecular Weight555.77 g/mol
Exact Mass555.36
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNCC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C34H45N5O2/c1-23-7-8-27(17-24(23)2)22-41-32-6-4-5-31(32)38-34(40)30-18-29(21-37-33(30)35)28-11-9-25(10-12-28)19-36-20-26-13-15-39(3)16-14-26/h7-12,17-18,21,26,31-32,36H,4-6,13-16,19-20,22H2,1-3H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1
InChIKeyCCXLHKFBAWGXQQ-ACHIHNKUSA-N
XLogP5.25
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide (CID 126644785) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNCC4CCN(C)CC4)cc3)cnc2N)cc1C.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is CCXLHKFBAWGXQQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H45N5O2/c1-23-7-8-27(17-24(23)2)22-41-32-6-4-5-31(32)38-34(40)30-18-29(21-37-33(30)35)28-11-9-25(10-12-28)19-36-20-26-13-15-39(3)16-14-26/h7-12,17-18,21,26,31-32,36H,4-6,13-16,19-20,22H2,1-3H3,(H2,35,37)(H,38,40)/t31-,32-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 555.77 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).