(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one

C25H33N5O2 — CID 66785129

IUPAC(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3cccnc3)C2)nc2ccccc21
InChIInChI=1S/C25H33N5O2/c1-32-14-6-13-30-23-10-3-2-9-22(23)28-25(30)20-8-5-12-29(18-20)24(31)16-21(26)15-19-7-4-11-27-17-19/h2-4,7,9-11,17,20-21H,5-6,8,12-16,18,26H2,1H3/t20-,21-/m1/s1
InChIKeyVEEIJXYVAZCERX-NHCUHLMSSA-N
MW435.57 g/mol
LogP3.13
Rot. Bonds9

About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one (PubChem CID 66785129) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
PubChem CID66785129
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3cccnc3)C2)nc2ccccc21
InChIInChI=1S/C25H33N5O2/c1-32-14-6-13-30-23-10-3-2-9-22(23)28-25(30)20-8-5-12-29(18-20)24(31)16-21(26)15-19-7-4-11-27-17-19/h2-4,7,9-11,17,20-21H,5-6,8,12-16,18,26H2,1H3/t20-,21-/m1/s1
InChIKeyVEEIJXYVAZCERX-NHCUHLMSSA-N
XLogP3.13
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3,4-diamino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66786110
3-amino-4-(3,4-difluorophenyl)-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784478
(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
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]benzonitrile
CID 66786711
methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
CID 66785969
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
CID 66785546
(3R)-3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 56933122
1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one
CID 66785145
3-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-benzimidazol-2-one
CID 66791795

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one (CID 66785129) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3cccnc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one?
The InChIKey is VEEIJXYVAZCERX-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-32-14-6-13-30-23-10-3-2-9-22(23)28-25(30)20-8-5-12-29(18-20)24(31)16-21(26)15-19-7-4-11-27-17-19/h2-4,7,9-11,17,20-21H,5-6,8,12-16,18,26H2,1H3/t20-,21-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one?
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one has a molecular weight of 435.57 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 66785129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).