(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C18H24N4 — CID 50965676

IUPAC(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(-n2cccc2CN2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C18H24N4/c1-5-16(13-19-8-1)22-12-3-7-18(22)15-20-9-4-11-21-10-2-6-17(21)14-20/h1,3,5,7-8,12-13,17H,2,4,6,9-11,14-15H2/t17-/m0/s1
InChIKeyWNZUGNLPBRJTDG-KRWDZBQOSA-N
MW296.42 g/mol
LogP2.54
Rot. Bonds3

About (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 50965676) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID50965676
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESc1cncc(-n2cccc2CN2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C18H24N4/c1-5-16(13-19-8-1)22-12-3-7-18(22)15-20-9-4-11-21-10-2-6-17(21)14-20/h1,3,5,7-8,12-13,17H,2,4,6,9-11,14-15H2/t17-/m0/s1
InChIKeyWNZUGNLPBRJTDG-KRWDZBQOSA-N
XLogP2.54
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857174
2-[2-[[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45201583
1-phenyl-4-[(3S)-1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 29025981
(4-methylsulfanylphenyl)-[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanone
CID 25275190
(3S,4S)-4-(4-fluorophenyl)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 50985534
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
1-(4-fluorophenyl)-4-[1-[(1-pyridin-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]piperazine
CID 45195712
2-[(2R)-1-[(2-fluorophenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
CID 29086694
2-[2-[[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyrimidine
CID 45206430
(4aS,8aR)-1-(2-aminoethyl)-6-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;dihydrochloride
CID 154889170
(3R)-N-[4-(furan-2-yl)phenyl]-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidine-3-carboxamide
CID 42526517
2-[1-[(5-methylfuran-2-yl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
CID 45229158

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 50965676) is (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is c1cncc(-n2cccc2CN2CCCN3CCC[C@H]3C2)c1.
What is the InChIKey of (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is WNZUGNLPBRJTDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4/c1-5-16(13-19-8-1)22-12-3-7-18(22)15-20-9-4-11-21-10-2-6-17(21)14-20/h1,3,5,7-8,12-13,17H,2,4,6,9-11,14-15H2/t17-/m0/s1.
What are the key properties of (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 296.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 50965676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).