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

C33H43N5O2 — CID 126644449

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C33H43N5O2/c1-22-7-8-25(17-23(22)2)21-40-31-6-4-5-30(31)37-33(39)29-18-27(20-36-32(29)34)26-11-9-24(10-12-26)19-35-28-13-15-38(3)16-14-28/h7-12,17-18,20,28,30-31,35H,4-6,13-16,19,21H2,1-3H3,(H2,34,36)(H,37,39)/t30-,31-/m0/s1
InChIKeyQCCMNTZYCPQGKX-CONSDPRKSA-N
MW541.74 g/mol
LogP5.00
Rot. Bonds9

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 126644449) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]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)amino]methyl]phenyl]pyridine-3-carboxamide
PubChem CID126644449
Molecular FormulaC33H43N5O2
Molecular Weight541.74 g/mol
Exact Mass541.34
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNC4CCN(C)CC4)cc3)cnc2N)cc1C
InChIInChI=1S/C33H43N5O2/c1-22-7-8-25(17-23(22)2)21-40-31-6-4-5-30(31)37-33(39)29-18-27(20-36-32(29)34)26-11-9-24(10-12-26)19-35-28-13-15-38(3)16-14-28/h7-12,17-18,20,28,30-31,35H,4-6,13-16,19,21H2,1-3H3,(H2,34,36)(H,37,39)/t30-,31-/m0/s1
InChIKeyQCCMNTZYCPQGKX-CONSDPRKSA-N
XLogP5.00
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 55.00
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)amino]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)amino]methyl]phenyl]pyridine-3-carboxamide (CID 126644449) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]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)amino]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)amino]methyl]phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CNC4CCN(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)amino]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is QCCMNTZYCPQGKX-CONSDPRKSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-22-7-8-25(17-23(22)2)21-40-31-6-4-5-30(31)37-33(39)29-18-27(20-36-32(29)34)26-11-9-24(10-12-26)19-35-28-13-15-38(3)16-14-28/h7-12,17-18,20,28,30-31,35H,4-6,13-16,19,21H2,1-3H3,(H2,34,36)(H,37,39)/t30-,31-/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)amino]methyl]phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 541.74 g/mol, XLogP of 5.00, 9 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)amino]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).