(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one

C49H63N9O4 — CID 157225711

IUPAC(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)c3cccnc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O2.C24H31N5O2/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-31-14-6-13-29-22-10-3-2-9-21(22)27-24(29)19-8-5-12-28(17-19)23(30)15-20(25)18-7-4-11-26-16-18/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-4,7,9-11,16,19-20H,5-6,8,12-15,17,25H2,1H3/t19-,21+;19-,20+/m01/s1
InChIKeyATMYPEGUCNWOJP-MGMLILPISA-N
MW842.10 g/mol
LogP7.63
Rot. Bonds16

About (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one

(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one (PubChem CID 157225711) has the molecular formula C49H63N9O4 and a molecular weight of 842.10 g/mol. Its IUPAC name is (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
PubChem CID157225711
Molecular FormulaC49H63N9O4
Molecular Weight842.10 g/mol
Exact Mass841.50
IUPAC Name(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)c3cccnc3)C2)nc2ccccc21
InChIInChI=1S/C25H32N4O2.C24H31N5O2/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-31-14-6-13-29-22-10-3-2-9-21(22)27-24(29)19-8-5-12-28(17-19)23(30)15-20(25)18-7-4-11-26-16-18/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-4,7,9-11,16,19-20H,5-6,8,12-15,17,25H2,1H3/t19-,21+;19-,20+/m01/s1
InChIKeyATMYPEGUCNWOJP-MGMLILPISA-N
XLogP7.63
TPSA146.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.10
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one with MolForge

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Related Compounds

(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
CID 66785129
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]cyclopentanecarboxamide
CID 66786325
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478
N-[(2S)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2-cyclohexylacetamide
CID 66786264
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,6-dichlorobenzenesulfonamide
CID 66784265
N-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3-methoxybenzenesulfonamide
CID 66786158
N-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]-1-benzofuran-2-carboxamide
CID 66786146

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one?
The IUPAC name of (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one (CID 157225711) is (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one.
What is the SMILES notation for (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one?
The canonical SMILES for (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)c3cccnc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)c3cccnc3)C2)nc2ccccc21.
What is the InChIKey of (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one?
The InChIKey is ATMYPEGUCNWOJP-MGMLILPISA-N. The full InChI is InChI=1S/C25H32N4O2.C24H31N5O2/c1-19(20-8-5-12-26-17-20)16-24(30)28-13-6-9-21(18-28)25-27-22-10-3-4-11-23(22)29(25)14-7-15-31-2;1-31-14-6-13-29-22-10-3-2-9-21(22)27-24(29)19-8-5-12-28(17-19)23(30)15-20(25)18-7-4-11-26-16-18/h3-5,8,10-12,17,19,21H,6-7,9,13-16,18H2,1-2H3;2-4,7,9-11,16,19-20H,5-6,8,12-15,17,25H2,1H3/t19-,21+;19-,20+/m01/s1.
What are the key properties of (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one?
(3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one has a molecular weight of 842.10 g/mol, XLogP of 7.63, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one;(3S)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 157225711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).