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

C33H41N5O3 — CID 126644944

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)NC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C33H41N5O3/c1-21-7-8-23(17-22(21)2)20-41-30-6-4-5-29(30)37-33(40)28-18-26(19-35-31(28)34)24-9-11-25(12-10-24)32(39)36-27-13-15-38(3)16-14-27/h7-12,17-19,27,29-30H,4-6,13-16,20H2,1-3H3,(H2,34,35)(H,36,39)(H,37,40)/t29-,30-/m0/s1
InChIKeyZUZWYPNVGOSMGD-KYJUHHDHSA-N
MW555.72 g/mol
LogP4.64
Rot. Bonds8

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644944) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide
PubChem CID126644944
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)NC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C33H41N5O3/c1-21-7-8-23(17-22(21)2)20-41-30-6-4-5-29(30)37-33(40)28-18-26(19-35-31(28)34)24-9-11-25(12-10-24)32(39)36-27-13-15-38(3)16-14-27/h7-12,17-19,27,29-30H,4-6,13-16,20H2,1-3H3,(H2,34,35)(H,36,39)(H,37,40)/t29-,30-/m0/s1
InChIKeyZUZWYPNVGOSMGD-KYJUHHDHSA-N
XLogP4.64
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.64
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)carbamoyl]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)carbamoyl]phenyl]pyridine-3-carboxamide (CID 126644944) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]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)carbamoyl]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)carbamoyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(C(=O)NC4CCN(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)carbamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is ZUZWYPNVGOSMGD-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-21-7-8-23(17-22(21)2)20-41-30-6-4-5-29(30)37-33(40)28-18-26(19-35-31(28)34)24-9-11-25(12-10-24)32(39)36-27-13-15-38(3)16-14-27/h7-12,17-19,27,29-30H,4-6,13-16,20H2,1-3H3,(H2,34,35)(H,36,39)(H,37,40)/t29-,30-/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)carbamoyl]phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 555.72 g/mol, XLogP of 4.64, 8 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)carbamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).