2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate

C17H30N2O2 — CID 176897448

IUPAC2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC1CCCCC2=NCCCN21
InChIInChI=1S/C17H30N2O2/c1-14(2)8-3-6-11-17(20)21-16-10-5-4-9-15-18-12-7-13-19(15)16/h14,16H,3-13H2,1-2H3
InChIKeyPZUHMTJXXKSRMR-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.75
Rot. Bonds6

About 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate

2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate (PubChem CID 176897448) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate
PubChem CID176897448
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate
SMILESCC(C)CCCCC(=O)OC1CCCCC2=NCCCN21
InChIInChI=1S/C17H30N2O2/c1-14(2)8-3-6-11-17(20)21-16-10-5-4-9-15-18-12-7-13-19(15)16/h14,16H,3-13H2,1-2H3
InChIKeyPZUHMTJXXKSRMR-UHFFFAOYSA-N
XLogP3.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate with MolForge

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Related Compounds

6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
1-cyclopentyl-7-methyloctan-1-one
CID 155793674
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
6-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) hexanedioate
CID 91713284
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
12-methyltridecyl 11-methyldodecanoate
CID 118937186
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate (CID 176897448) is 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate is CC(C)CCCCC(=O)OC1CCCCC2=NCCCN21.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate?
The InChIKey is PZUHMTJXXKSRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-14(2)8-3-6-11-17(20)21-16-10-5-4-9-15-18-12-7-13-19(15)16/h14,16H,3-13H2,1-2H3.
What are the key properties of 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate?
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate has a molecular weight of 294.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-6-yl 6-methylheptanoate is sourced from PubChem (CID 176897448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).