4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol

C20H32N2O — CID 70773562

IUPAC4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccc(CN2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H32N2O/c1-20(2,23)11-10-17-6-8-18(9-7-17)15-21-12-4-14-22-13-3-5-19(22)16-21/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1
InChIKeyWPXOQLBRIASABW-IBGZPJMESA-N
MW316.49 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol

4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol (PubChem CID 70773562) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
PubChem CID70773562
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCc1ccc(CN2CCCN3CCC[C@H]3C2)cc1
InChIInChI=1S/C20H32N2O/c1-20(2,23)11-10-17-6-8-18(9-7-17)15-21-12-4-14-22-13-3-5-19(22)16-21/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1
InChIKeyWPXOQLBRIASABW-IBGZPJMESA-N
XLogP3.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol with MolForge

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Related Compounds

2-methyl-4-[4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]butan-2-ol
CID 70766914
(3R)-1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]pyrrolidin-3-ol
CID 70761607
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)aniline
CID 63149912
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
4-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-2-methylbutan-2-ol
CID 70755812
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
[1-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 70779312
4-[[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]methyl]benzamide
CID 95299028
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]ethanamine
CID 123984237
2-[(6-chloro-3-pyridinyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 62112327
2-[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 70744337
(9aS)-2-[[4-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839933

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol (CID 70773562) is 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol is CC(C)(O)CCc1ccc(CN2CCCN3CCC[C@H]3C2)cc1.
What is the InChIKey of 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
The InChIKey is WPXOQLBRIASABW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32N2O/c1-20(2,23)11-10-17-6-8-18(9-7-17)15-21-12-4-14-22-13-3-5-19(22)16-21/h6-9,19,23H,3-5,10-16H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol?
4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol has a molecular weight of 316.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 70773562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).