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

C16H27N5O3 — CID 165420957

IUPAC(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide
SMILESCOCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1
InChIInChI=1S/C16H27N5O3/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyRZRRWQCCUSMXHA-KGLIPLIRSA-N
MW337.42 g/mol
LogP-0.27
Rot. Bonds6

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

(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide (PubChem CID 165420957) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide
PubChem CID165420957
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide
SMILESCOCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1
InChIInChI=1S/C16H27N5O3/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyRZRRWQCCUSMXHA-KGLIPLIRSA-N
XLogP-0.27
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide (CID 165420957) is (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide is COCCn1cncc1CNC(=O)[C@@H]1CC[C@H](N)CN(C(C)=O)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide?
The InChIKey is RZRRWQCCUSMXHA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-12(22)21-9-13(3-4-14(17)10-21)16(23)19-8-15-7-18-11-20(15)5-6-24-2/h7,11,13-14H,3-6,8-10,17H2,1-2H3,(H,19,23)/t13-,14+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide has a molecular weight of 337.42 g/mol, XLogP of -0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane-3-carboxamide is sourced from PubChem (CID 165420957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).