(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one

C21H31N5O3 — CID 66786411

IUPAC(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one
SMILESCC(CCCC[C@@H](N)CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)[N+](=O)[O-]
InChIInChI=1S/C21H31N5O3/c1-15(26(28)29)7-2-3-9-17(22)13-20(27)25-12-6-8-16(14-25)21-23-18-10-4-5-11-19(18)24-21/h4-5,10-11,15-17H,2-3,6-9,12-14,22H2,1H3,(H,23,24)/t15?,16?,17-/m1/s1
InChIKeyUEGNVZWDHXBRHB-OFLPRAFFSA-N
MW401.51 g/mol
LogP3.21
Rot. Bonds9

About (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one

(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one (PubChem CID 66786411) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one
PubChem CID66786411
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one
SMILESCC(CCCC[C@@H](N)CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)[N+](=O)[O-]
InChIInChI=1S/C21H31N5O3/c1-15(26(28)29)7-2-3-9-17(22)13-20(27)25-12-6-8-16(14-25)21-23-18-10-4-5-11-19(18)24-21/h4-5,10-11,15-17H,2-3,6-9,12-14,22H2,1H3,(H,23,24)/t15?,16?,17-/m1/s1
InChIKeyUEGNVZWDHXBRHB-OFLPRAFFSA-N
XLogP3.21
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 56933092
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 66791506
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
1-[4-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]pyrrolidine-2,5-dione
CID 46971035
1-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55824573
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one?
The IUPAC name of (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one (CID 66786411) is (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one is CC(CCCC[C@@H](N)CC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1)[N+](=O)[O-].
What is the InChIKey of (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one?
The InChIKey is UEGNVZWDHXBRHB-OFLPRAFFSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15(26(28)29)7-2-3-9-17(22)13-20(27)25-12-6-8-16(14-25)21-23-18-10-4-5-11-19(18)24-21/h4-5,10-11,15-17H,2-3,6-9,12-14,22H2,1H3,(H,23,24)/t15?,16?,17-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one?
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one has a molecular weight of 401.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one is sourced from PubChem (CID 66786411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).