8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H31N3O — CID 70169720

IUPAC8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1C[C@H]3CCc4ccccc4[C@H]3C1)CC2
InChIInChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-7-2-1-3-8-21)12-14-28(15-13-26)22-16-20-11-10-19-6-4-5-9-23(19)24(20)17-22/h1-9,20,22,24H,10-18H2,(H,27,30)/t20-,22?,24+/m1/s1
InChIKeyPMVKUJHVWZUAMB-KTAMEUSZSA-N
MW401.55 g/mol
LogP3.92
Rot. Bonds2

About 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 70169720) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID70169720
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(C1C[C@H]3CCc4ccccc4[C@H]3C1)CC2
InChIInChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-7-2-1-3-8-21)12-14-28(15-13-26)22-16-20-11-10-19-6-4-5-9-23(19)24(20)17-22/h1-9,20,22,24H,10-18H2,(H,27,30)/t20-,22?,24+/m1/s1
InChIKeyPMVKUJHVWZUAMB-KTAMEUSZSA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-phenyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10137134
8-(2,3-dihydro-1H-inden-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;1-phenyl-8-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 70217411
8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10000890
8-cyclohexyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11781971
8-(5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18782339
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
1-phenyl-8-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156328
8-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 18782446
8-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10548749
8-(4-ethylcyclohexyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 19347392
8-(3-methyl-2,3-dihydro-1H-inden-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;hydrochloride
CID 18782409
8-(5-methyl-2,3-dihydro-1H-inden-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18782349

Frequently Asked Questions

What is the IUPAC name of 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 70169720) is 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(C1C[C@H]3CCc4ccccc4[C@H]3C1)CC2.
What is the InChIKey of 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PMVKUJHVWZUAMB-KTAMEUSZSA-N. The full InChI is InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-7-2-1-3-8-21)12-14-28(15-13-26)22-16-20-11-10-19-6-4-5-9-23(19)24(20)17-22/h1-9,20,22,24H,10-18H2,(H,27,30)/t20-,22?,24+/m1/s1.
What are the key properties of 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 401.55 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aR,9bS)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 70169720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).