2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate

C21H30N2O3 — CID 160822642

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
SMILESC1CCC2=[N+](CC1)CCCN2.CCCCC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O3.C9H16N2/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h4-7H,2-3,8H2,1H3,(H,14,15);1-8H2
InChIKeySFTBLOXUFYPEKA-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.39
Rot. Bonds5

About 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate

2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate (PubChem CID 160822642) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
PubChem CID160822642
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
SMILESC1CCC2=[N+](CC1)CCCN2.CCCCC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O3.C9H16N2/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h4-7H,2-3,8H2,1H3,(H,14,15);1-8H2
InChIKeySFTBLOXUFYPEKA-UHFFFAOYSA-N
XLogP2.39
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

DBU orthophthalic acid
CID 131739175
DBU Phthalimide Salt
CID 16218558
3-(1,4,5,6-Tetrahydropyrimidin-2-ylmethyl)benzoic acid
CID 58230508
Phthalate;bis(2,3,4,4-tetramethyl-1,5-dihydroimidazol-3-ium)
CID 68669102
Bis(2-heptyl-1,3-dimethyl-4,5-dihydroimidazol-1-ium);phthalate
CID 69533973
phthalate;bis(1,2,3-trimethyl-5,6-dihydro-4H-pyrimidin-1-ium)
CID 69534006
Phthalate;bis(2,3,4,4-tetraethyl-1,5-dihydroimidazol-3-ium)
CID 69648039
2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 121434585
2-(2-amino-2-methylpropoxy)carbonylbenzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 135332355
4-[6-[(C,N-dimethylcarbonimidoyl)amino]hexyl]phthalic acid
CID 144899108
naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 153324495
bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
CID 153324496

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate (CID 160822642) is 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate is C1CCC2=[N+](CC1)CCCN2.CCCCC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate?
The InChIKey is SFTBLOXUFYPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C9H16N2/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15;1-2-5-9-10-6-4-8-11(9)7-3-1/h4-7H,2-3,8H2,1H3,(H,14,15);1-8H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate?
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate has a molecular weight of 358.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 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-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate is sourced from PubChem (CID 160822642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).