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

C22H33N5O2 — CID 165423212

IUPAC(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESCc1ccc2nc(CN(C)C(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C22H33N5O2/c1-15-3-6-19-20(11-15)25-21(24-19)14-26(2)22(28)16-4-5-17(23)13-27(12-16)18-7-9-29-10-8-18/h3,6,11,16-18H,4-5,7-10,12-14,23H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyQAKXZNKTGLZYDI-SJORKVTESA-N
MW399.54 g/mol
LogP2.05
Rot. Bonds4

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

(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide (PubChem CID 165423212) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
PubChem CID165423212
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
SMILESCc1ccc2nc(CN(C)C(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C22H33N5O2/c1-15-3-6-19-20(11-15)25-21(24-19)14-26(2)22(28)16-4-5-17(23)13-27(12-16)18-7-9-29-10-8-18/h3,6,11,16-18H,4-5,7-10,12-14,23H2,1-2H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyQAKXZNKTGLZYDI-SJORKVTESA-N
XLogP2.05
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165420903
(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
CID 166598145
2-[3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
CID 162801473
N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-6-oxopiperazine-2-carboxamide
CID 56861217
acetic acid;(3R,6S)-6-amino-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)azepane-3-carboxamide
CID 166598893
(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
CID 165424120
N,4,6-trimethyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56722109
N-(1H-benzimidazol-2-ylmethyl)-N-methylcyclohexanecarboxamide
CID 36516588
1-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]ethanone;vanadium
CID 158055822
(3S)-N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-(1-propan-2-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 95556906
(1S,3R,4R)-3-amino-N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-4-methoxy-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 155940267

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide (CID 165423212) is (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide is Cc1ccc2nc(CN(C)C(=O)[C@@H]3CC[C@H](N)CN(C4CCOCC4)C3)[nH]c2c1.
What is the InChIKey of (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?
The InChIKey is QAKXZNKTGLZYDI-SJORKVTESA-N. The full InChI is InChI=1S/C22H33N5O2/c1-15-3-6-19-20(11-15)25-21(24-19)14-26(2)22(28)16-4-5-17(23)13-27(12-16)18-7-9-29-10-8-18/h3,6,11,16-18H,4-5,7-10,12-14,23H2,1-2H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide?
(3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-N-methyl-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide is sourced from PubChem (CID 165423212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).