(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C18H27N5O2 — CID 26742644

IUPAC(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESC=CCNC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C18H27N5O2/c1-2-6-20-18(25)23-8-3-14-10-17(24)22(7-4-15(14)12-23)9-5-16-11-19-13-21-16/h2,11,13-15H,1,3-10,12H2,(H,19,21)(H,20,25)/t14-,15-/m0/s1
InChIKeyYBPYWDXLBXPYAZ-GJZGRUSLSA-N
MW345.45 g/mol
LogP1.41
Rot. Bonds5

About (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 26742644) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID26742644
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESC=CCNC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C18H27N5O2/c1-2-6-20-18(25)23-8-3-14-10-17(24)22(7-4-15(14)12-23)9-5-16-11-19-13-21-16/h2,11,13-15H,1,3-10,12H2,(H,19,21)(H,20,25)/t14-,15-/m0/s1
InChIKeyYBPYWDXLBXPYAZ-GJZGRUSLSA-N
XLogP1.41
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 26742644) is (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is YBPYWDXLBXPYAZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-2-6-20-18(25)23-8-3-14-10-17(24)22(7-4-15(14)12-23)9-5-16-11-19-13-21-16/h2,11,13-15H,1,3-10,12H2,(H,19,21)(H,20,25)/t14-,15-/m0/s1.
What are the key properties of (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
(4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-[2-(1H-imidazol-5-yl)ethyl]-6-oxo-N-prop-2-enyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 26742644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).