(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C20H32N4O2 — CID 26742651

IUPAC(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)11-19(26)24-8-4-15-10-18(25)23(7-5-16(15)13-24)9-6-17-12-21-14-22-17/h12,14-16H,4-11,13H2,1-3H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyPGIKJYPFLHMNJI-HOTGVXAUSA-N
MW360.50 g/mol
LogP2.48
Rot. Bonds4

About (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742651) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742651
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C20H32N4O2/c1-20(2,3)11-19(26)24-8-4-15-10-18(25)23(7-5-16(15)13-24)9-6-17-12-21-14-22-17/h12,14-16H,4-11,13H2,1-3H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyPGIKJYPFLHMNJI-HOTGVXAUSA-N
XLogP2.48
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742651) is (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is PGIKJYPFLHMNJI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-20(2,3)11-19(26)24-8-4-15-10-18(25)23(7-5-16(15)13-24)9-6-17-12-21-14-22-17/h12,14-16H,4-11,13H2,1-3H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 360.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).