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

C31H38N4O3 — CID 126644708

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)cc1C
InChIInChI=1S/C31H38N4O3/c1-21-6-7-24(16-22(21)2)20-38-29-5-3-4-28(29)34-31(36)27-17-26(18-33-30(27)32)25-10-8-23(9-11-25)19-35-12-14-37-15-13-35/h6-11,16-18,28-29H,3-5,12-15,19-20H2,1-2H3,(H2,32,33)(H,34,36)/t28-,29-/m0/s1
InChIKeyPTXCLMPKNNKHKE-VMPREFPWSA-N
MW514.67 g/mol
LogP4.65
Rot. Bonds8

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

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 126644708) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
PubChem CID126644708
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)cc1C
InChIInChI=1S/C31H38N4O3/c1-21-6-7-24(16-22(21)2)20-38-29-5-3-4-28(29)34-31(36)27-17-26(18-33-30(27)32)25-10-8-23(9-11-25)19-35-12-14-37-15-13-35/h6-11,16-18,28-29H,3-5,12-15,19-20H2,1-2H3,(H2,32,33)(H,34,36)/t28-,29-/m0/s1
InChIKeyPTXCLMPKNNKHKE-VMPREFPWSA-N
XLogP4.65
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide (CID 126644708) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cnc2N)cc1C.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is PTXCLMPKNNKHKE-VMPREFPWSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-21-6-7-24(16-22(21)2)20-38-29-5-3-4-28(29)34-31(36)27-17-26(18-33-30(27)32)25-10-8-23(9-11-25)19-35-12-14-37-15-13-35/h6-11,16-18,28-29H,3-5,12-15,19-20H2,1-2H3,(H2,32,33)(H,34,36)/t28-,29-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[4-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 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-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).