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

C16H30N2 — CID 79926112

IUPAC2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC(CC1CC1)N1CCCN2CCCCC2C1
InChIInChI=1S/C16H30N2/c1-2-15(12-14-7-8-14)18-11-5-10-17-9-4-3-6-16(17)13-18/h14-16H,2-13H2,1H3
InChIKeyLBCPDXWBQBBJJV-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.13
Rot. Bonds4

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

2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 79926112) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID79926112
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESCCC(CC1CC1)N1CCCN2CCCCC2C1
InChIInChI=1S/C16H30N2/c1-2-15(12-14-7-8-14)18-11-5-10-17-9-4-3-6-16(17)13-18/h14-16H,2-13H2,1H3
InChIKeyLBCPDXWBQBBJJV-UHFFFAOYSA-N
XLogP3.13
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)pentanoic acid
CID 63151670
2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925697
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-amine
CID 79940321
2-(1-methoxybutan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939042
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanenitrile
CID 79938597
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethylpentan-1-amine
CID 83055173
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butanenitrile
CID 79931868
3-(3-piperidin-1-ylpyrrolidin-1-yl)pentanimidamide
CID 63170287
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-ethylsulfanylbutan-1-amine
CID 116504195
4-ethyl-2-propan-2-yl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 123656866
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanethiol
CID 166817734
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylsulfanylbutan-1-amine
CID 79932410

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 79926112) is 2-(1-cyclopropylbutan-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-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is CCC(CC1CC1)N1CCCN2CCCCC2C1.
What is the InChIKey of 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is LBCPDXWBQBBJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-2-15(12-14-7-8-14)18-11-5-10-17-9-4-3-6-16(17)13-18/h14-16H,2-13H2,1H3.
What are the key properties of 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 250.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 79926112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).