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

C20H24N2O2 — CID 153324495

IUPACnaphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=NCCC[NH+]2CC1.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C11H8O2.C9H16N2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-7H,(H,12,13);1-8H2
InChIKeyPWDAULDRTDLSAP-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.45
Rot. Bonds1

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

naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 153324495) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Namenaphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
PubChem CID153324495
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namenaphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=NCCC[NH+]2CC1.O=C([O-])c1cccc2ccccc12
InChIInChI=1S/C11H8O2.C9H16N2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-7H,(H,12,13);1-8H2
InChIKeyPWDAULDRTDLSAP-UHFFFAOYSA-N
XLogP1.45
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzoylphenyl)propanoate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium
CID 121434585
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]azepin-6-yl naphthalene-1-carboxylate
CID 140802898
bis(3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium);phthalate
CID 153324496
2-(3,3-dimethylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157308716
2-(3-methylbutanoyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 157471261
Dihexylazanium;naphthalene-1-carboxylate
CID 158142932
Naphthalene-1-carboxylic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 160326387
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;2-pentanoylbenzoate
CID 160822642
2-(hydroxymethyl)benzoate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 161258734
4-(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium-8-yl)benzoate
CID 177146932
(N,N'-dicyclohexylcarbamimidoyl) naphthalene-1-carboxylate
CID 10643388
benzoyl benzenecarboperoxoate;2-(1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 11641493

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium (CID 153324495) is naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=NCCC[NH+]2CC1.O=C([O-])c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is PWDAULDRTDLSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C9H16N2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2-5-9-10-6-4-8-11(9)7-3-1/h1-7H,(H,12,13);1-8H2.
What are the key properties of naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium?
naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 324.42 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-carboxylate;3,4,5,6,7,8,9,10-octahydro-2H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 153324495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).