2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C16H32N2 — CID 79925697

IUPAC2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC(C)CC(C)N1CCCN2CCCCC2C1
InChIInChI=1S/C16H32N2/c1-4-14(2)12-15(3)18-11-7-10-17-9-6-5-8-16(17)13-18/h14-16H,4-13H2,1-3H3
InChIKeyCGPIHVPGUVTSDD-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79925697) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79925697
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC(C)CC(C)N1CCCN2CCCCC2C1
InChIInChI=1S/C16H32N2/c1-4-14(2)12-15(3)18-11-7-10-17-9-6-5-8-16(17)13-18/h14-16H,4-13H2,1-3H3
InChIKeyCGPIHVPGUVTSDD-UHFFFAOYSA-N
XLogP3.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926112
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propyl]cyclopentanamine
CID 63151841
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-propylpentan-2-amine
CID 79932028
4-(3-piperidin-1-ylpyrrolidin-1-yl)pentan-2-amine
CID 64707229
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
CID 62111995
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 63150586
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanethiol
CID 166817734
ethyl 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanoate
CID 79935337
N-propyl-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-2-amine
CID 64706614
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanethioamide
CID 79932274
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
CID 64705367
2-(3-ethylpentan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939262

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79925697) is 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CCC(C)CC(C)N1CCCN2CCCCC2C1.
What is the InChIKey of 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is CGPIHVPGUVTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-4-14(2)12-15(3)18-11-7-10-17-9-6-5-8-16(17)13-18/h14-16H,4-13H2,1-3H3.
What are the key properties of 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 252.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79925697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).