2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide

C26H30N4O3 — CID 126644602

IUPAC2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)nc3)cnc2N)cc1C
InChIInChI=1S/C26H30N4O3/c1-16-6-7-18(10-17(16)2)15-33-24-5-3-4-23(24)30-26(32)22-11-20(13-29-25(22)27)19-8-9-21(14-31)28-12-19/h6-13,23-24,31H,3-5,14-15H2,1-2H3,(H2,27,29)(H,30,32)/t23-,24-/m0/s1
InChIKeyIICIPTUGFWJYHL-ZEQRLZLVSA-N
MW446.55 g/mol
LogP3.70
Rot. Bonds7

About 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 126644602) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
PubChem CID126644602
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide
SMILESCc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)nc3)cnc2N)cc1C
InChIInChI=1S/C26H30N4O3/c1-16-6-7-18(10-17(16)2)15-33-24-5-3-4-23(24)30-26(32)22-11-20(13-29-25(22)27)19-8-9-21(14-31)28-12-19/h6-13,23-24,31H,3-5,14-15H2,1-2H3,(H2,27,29)(H,30,32)/t23-,24-/m0/s1
InChIKeyIICIPTUGFWJYHL-ZEQRLZLVSA-N
XLogP3.70
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.70
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-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide (CID 126644602) is 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide is Cc1ccc(CO[C@H]2CCC[C@@H]2NC(=O)c2cc(-c3ccc(CO)nc3)cnc2N)cc1C.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide?
The InChIKey is IICIPTUGFWJYHL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16-6-7-18(10-17(16)2)15-33-24-5-3-4-23(24)30-26(32)22-11-20(13-29-25(22)27)19-8-9-21(14-31)28-12-19/h6-13,23-24,31H,3-5,14-15H2,1-2H3,(H2,27,29)(H,30,32)/t23-,24-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[(3,4-dimethylphenyl)methoxy]cyclopentyl]-5-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.70, 7 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-[6-(hydroxymethyl)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 126644602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).