(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C19H24N2 — CID 95053254

IUPAC(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(CN3CCCN4CCC[C@H]4C3)cccc2c1
InChIInChI=1S/C19H24N2/c1-2-10-19-16(6-1)7-3-8-17(19)14-20-11-5-13-21-12-4-9-18(21)15-20/h1-3,6-8,10,18H,4-5,9,11-15H2/t18-/m0/s1
InChIKeyIRPVZGCJVHYJPY-SFHVURJKSA-N
MW280.42 g/mol
LogP3.51
Rot. Bonds2

About (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 95053254) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID95053254
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1ccc2c(CN3CCCN4CCC[C@H]4C3)cccc2c1
InChIInChI=1S/C19H24N2/c1-2-10-19-16(6-1)7-3-8-17(19)14-20-11-5-13-21-12-4-9-18(21)15-20/h1-3,6-8,10,18H,4-5,9,11-15H2/t18-/m0/s1
InChIKeyIRPVZGCJVHYJPY-SFHVURJKSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)phenol
CID 82980243
(9aS)-2-[(2-chlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738363
2-[(2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234263
3-chloro-1-(naphthalen-1-ylmethyl)piperidine
CID 55182607
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
N-methyl-1-(naphthalen-1-ylmethyl)piperidin-3-amine
CID 62536724
2-[[2-(difluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234490
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)quinoline
CID 78945122
2-[(2S)-1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
CID 29215594
1-[[2-(5-methylfuran-2-yl)phenyl]methyl]-3-pyrrolidin-1-ylpiperidine
CID 45223069
3-bromo-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 80675511
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 95053254) is (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1ccc2c(CN3CCCN4CCC[C@H]4C3)cccc2c1.
What is the InChIKey of (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is IRPVZGCJVHYJPY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N2/c1-2-10-19-16(6-1)7-3-8-17(19)14-20-11-5-13-21-12-4-9-18(21)15-20/h1-3,6-8,10,18H,4-5,9,11-15H2/t18-/m0/s1.
What are the key properties of (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 280.42 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(naphthalen-1-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 95053254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).