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

C18H31N5O2 — CID 165424120

IUPAC(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O2/c1-22(7-4-14-10-20-21-11-14)18(24)15-2-3-16(19)13-23(12-15)17-5-8-25-9-6-17/h10-11,15-17H,2-9,12-13,19H2,1H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyXHFODGPKAPEOJJ-CVEARBPZSA-N
MW349.48 g/mol
LogP0.63
Rot. Bonds5

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

(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide (PubChem CID 165424120) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
PubChem CID165424120
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
SMILESCN(CCc1cn[nH]c1)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O2/c1-22(7-4-14-10-20-21-11-14)18(24)15-2-3-16(19)13-23(12-15)17-5-8-25-9-6-17/h10-11,15-17H,2-9,12-13,19H2,1H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyXHFODGPKAPEOJJ-CVEARBPZSA-N
XLogP0.63
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide (CID 165424120) is (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide is CN(CCc1cn[nH]c1)C(=O)[C@@H]1CC[C@H](N)CN(C2CCOCC2)C1.
What is the InChIKey of (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The InChIKey is XHFODGPKAPEOJJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-22(7-4-14-10-20-21-11-14)18(24)15-2-3-16(19)13-23(12-15)17-5-8-25-9-6-17/h10-11,15-17H,2-9,12-13,19H2,1H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of (3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
(3R,6S)-6-amino-N-methyl-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 0.63, 5 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-1-(oxan-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide is sourced from PubChem (CID 165424120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).