(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride

C21H33Cl2N5O3 — CID 166598145

IUPAC(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
SMILESCOc1ccc2nc(CNC(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C21H31N5O3.2ClH/c1-28-17-4-5-18-19(10-17)25-20(24-18)11-23-21(27)14-2-3-15(22)13-26(12-14)16-6-8-29-9-7-16;;/h4-5,10,14-16H,2-3,6-9,11-13,22H2,1H3,(H,23,27)(H,24,25);2*1H/t14-,15+;;/m1../s1
InChIKeyFXCDMTYSTNEVQK-AMTWEWDESA-N
MW474.43 g/mol
LogP2.25
Rot. Bonds5

About (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride

(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride (PubChem CID 166598145) has the molecular formula C21H33Cl2N5O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
PubChem CID166598145
Molecular FormulaC21H33Cl2N5O3
Molecular Weight474.43 g/mol
Exact Mass473.20
IUPAC Name(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
SMILESCOc1ccc2nc(CNC(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C21H31N5O3.2ClH/c1-28-17-4-5-18-19(10-17)25-20(24-18)11-23-21(27)14-2-3-15(22)13-26(12-14)16-6-8-29-9-7-16;;/h4-5,10,14-16H,2-3,6-9,11-13,22H2,1H3,(H,23,27)(H,24,25);2*1H/t14-,15+;;/m1../s1
InChIKeyFXCDMTYSTNEVQK-AMTWEWDESA-N
XLogP2.25
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165420903
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]oxolane-3-carboxamide
CID 118795023
2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 125417766
(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 42098252
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 118782033
(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165423212
(3R,6S)-6-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
CID 165427100
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
CID 166599114
cis-(1S,3R)-3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 122564449
3-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 119885363
N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
CID 118769145
(3S)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95193019

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride (CID 166598145) is (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride is COc1ccc2nc(CNC(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1.Cl.Cl.
What is the InChIKey of (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride?
The InChIKey is FXCDMTYSTNEVQK-AMTWEWDESA-N. The full InChI is InChI=1S/C21H31N5O3.2ClH/c1-28-17-4-5-18-19(10-17)25-20(24-18)11-23-21(27)14-2-3-15(22)13-26(12-14)16-6-8-29-9-7-16;;/h4-5,10,14-16H,2-3,6-9,11-13,22H2,1H3,(H,23,27)(H,24,25);2*1H/t14-,15+;;/m1../s1.
What are the key properties of (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride?
(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride has a molecular weight of 474.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride is sourced from PubChem (CID 166598145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).