1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one

C63H75N9O6 — CID 158060171

IUPAC1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H38N4O3.C31H37N5O3/c1-24(21-25-13-15-27(16-14-25)35-18-6-5-12-30(35)37)22-31(38)34-17-7-9-26(23-34)32-33-28-10-3-4-11-29(28)36(32)19-8-20-39-2;1-39-19-7-18-36-28-10-3-2-9-27(28)33-31(36)24-8-6-16-34(22-24)30(38)21-25(32)20-23-12-14-26(15-13-23)35-17-5-4-11-29(35)37/h3-6,10-16,18,24,26H,7-9,17,19-23H2,1-2H3;2-5,9-15,17,24-25H,6-8,16,18-22,32H2,1H3/t24-,26-;24-,25-/m11/s1
InChIKeyFKNUGXNGAXSDPA-KQUWLIRMSA-N
MW1054.35 g/mol
LogP9.09
Rot. Bonds20

About 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one

1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one (PubChem CID 158060171) has the molecular formula C63H75N9O6 and a molecular weight of 1054.35 g/mol. Its IUPAC name is 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one
PubChem CID158060171
Molecular FormulaC63H75N9O6
Molecular Weight1054.35 g/mol
Exact Mass1053.58
IUPAC Name1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H38N4O3.C31H37N5O3/c1-24(21-25-13-15-27(16-14-25)35-18-6-5-12-30(35)37)22-31(38)34-17-7-9-26(23-34)32-33-28-10-3-4-11-29(28)36(32)19-8-20-39-2;1-39-19-7-18-36-28-10-3-2-9-27(28)33-31(36)24-8-6-16-34(22-24)30(38)21-25(32)20-23-12-14-26(15-13-23)35-17-5-4-11-29(35)37/h3-6,10-16,18,24,26H,7-9,17,19-23H2,1-2H3;2-5,9-15,17,24-25H,6-8,16,18-22,32H2,1H3/t24-,26-;24-,25-/m11/s1
InChIKeyFKNUGXNGAXSDPA-KQUWLIRMSA-N
XLogP9.09
TPSA164.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.35
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one?
The IUPAC name of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one (CID 158060171) is 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-n4ccccc4=O)cc3)C2)nc2ccccc21.
What is the InChIKey of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one?
The InChIKey is FKNUGXNGAXSDPA-KQUWLIRMSA-N. The full InChI is InChI=1S/C32H38N4O3.C31H37N5O3/c1-24(21-25-13-15-27(16-14-25)35-18-6-5-12-30(35)37)22-31(38)34-17-7-9-26(23-34)32-33-28-10-3-4-11-29(28)36(32)19-8-20-39-2;1-39-19-7-18-36-28-10-3-2-9-27(28)33-31(36)24-8-6-16-34(22-24)30(38)21-25(32)20-23-12-14-26(15-13-23)35-17-5-4-11-29(35)37/h3-6,10-16,18,24,26H,7-9,17,19-23H2,1-2H3;2-5,9-15,17,24-25H,6-8,16,18-22,32H2,1H3/t24-,26-;24-,25-/m11/s1.
What are the key properties of 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one?
1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one has a molecular weight of 1054.35 g/mol, XLogP of 9.09, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]pyridin-2-one;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridin-2-one is sourced from PubChem (CID 158060171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).