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

C23H33N5O2 — CID 165423026

IUPAC(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
SMILESN[C@H]1CC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)CN(C2CCOCC2)C1
InChIInChI=1S/C23H33N5O2/c24-21-7-6-20(15-27(17-21)22-8-12-30-13-9-22)23(29)25-14-18-4-1-2-5-19(18)16-28-11-3-10-26-28/h1-5,10-11,20-22H,6-9,12-17,24H2,(H,25,29)/t20-,21+/m1/s1
InChIKeyLFPDJSPVEOQEFC-RTWAWAEBSA-N
MW411.55 g/mol
LogP1.77
Rot. Bonds6

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

(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide (PubChem CID 165423026) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
PubChem CID165423026
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
SMILESN[C@H]1CC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)CN(C2CCOCC2)C1
InChIInChI=1S/C23H33N5O2/c24-21-7-6-20(15-27(17-21)22-8-12-30-13-9-22)23(29)25-14-18-4-1-2-5-19(18)16-28-11-3-10-26-28/h1-5,10-11,20-22H,6-9,12-17,24H2,(H,25,29)/t20-,21+/m1/s1
InChIKeyLFPDJSPVEOQEFC-RTWAWAEBSA-N
XLogP1.77
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide with MolForge

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Related Compounds

N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
(1S,3S,4S)-3-amino-4-hydroxy-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 155505277
(2S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 35855214
(3R,6S)-6-amino-N-[2-(2-chlorophenoxy)ethyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165427351
cis-(1S,2R)-2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31953910
(9S)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125169365
2-(cyclopropylmethylamino)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 119697944
(3R,6S)-6-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide
CID 165420903
1-(2-methoxyethyl)-6-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 56700684
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-amine;dihydrochloride
CID 154906169
(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
(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 34583956

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide (CID 165423026) is (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide is N[C@H]1CC[C@@H](C(=O)NCc2ccccc2Cn2cccn2)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide?
The InChIKey is LFPDJSPVEOQEFC-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H33N5O2/c24-21-7-6-20(15-27(17-21)22-8-12-30-13-9-22)23(29)25-14-18-4-1-2-5-19(18)16-28-11-3-10-26-28/h1-5,10-11,20-22H,6-9,12-17,24H2,(H,25,29)/t20-,21+/m1/s1.
What are the key properties of (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide?
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide is sourced from PubChem (CID 165423026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).