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

C15H25N5O2 — CID 165417790

IUPAC(3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)CCc2cn[nH]c2)C1
InChIInChI=1S/C15H25N5O2/c1-11(21)20-9-13(3-4-14(16)10-20)15(22)19(2)6-5-12-7-17-18-8-12/h7-8,13-14H,3-6,9-10,16H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyNNHCHUZYCHGWCU-KGLIPLIRSA-N
MW307.40 g/mol
LogP-0.00
Rot. Bonds4

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

(3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide (PubChem CID 165417790) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
PubChem CID165417790
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)CCc2cn[nH]c2)C1
InChIInChI=1S/C15H25N5O2/c1-11(21)20-9-13(3-4-14(16)10-20)15(22)19(2)6-5-12-7-17-18-8-12/h7-8,13-14H,3-6,9-10,16H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
InChIKeyNNHCHUZYCHGWCU-KGLIPLIRSA-N
XLogP-0.00
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide (CID 165417790) is (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)N(C)CCc2cn[nH]c2)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
The InChIKey is NNHCHUZYCHGWCU-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-11(21)20-9-13(3-4-14(16)10-20)15(22)19(2)6-5-12-7-17-18-8-12/h7-8,13-14H,3-6,9-10,16H2,1-2H3,(H,17,18)/t13-,14+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide has a molecular weight of 307.40 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]azepane-3-carboxamide is sourced from PubChem (CID 165417790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).