(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

C33H36FN3O — CID 70960507

IUPAC(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3ccc(-c4ccccn4)cc3CN2C(=O)[C@]12CCC(N1CCC(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C33H36FN3O/c1-22-31-19-25-5-6-26(30-4-2-3-15-35-30)18-27(25)21-37(31)32(38)33(22)14-11-29(20-33)36-16-12-24(13-17-36)23-7-9-28(34)10-8-23/h2-10,15,18,22,24,29,31H,11-14,16-17,19-21H2,1H3/t22?,29?,31?,33-/m0/s1
InChIKeyWBHSQTLHQWGLLH-XTGSCBPPSA-N
MW509.67 g/mol
LogP6.21
Rot. Bonds3

About (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one

(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (PubChem CID 70960507) has the molecular formula C33H36FN3O and a molecular weight of 509.67 g/mol. Its IUPAC name is (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one.

Molecular Properties

Compound Name(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
PubChem CID70960507
Molecular FormulaC33H36FN3O
Molecular Weight509.67 g/mol
Exact Mass509.28
IUPAC Name(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
SMILESCC1C2Cc3ccc(-c4ccccn4)cc3CN2C(=O)[C@]12CCC(N1CCC(c3ccc(F)cc3)CC1)C2
InChIInChI=1S/C33H36FN3O/c1-22-31-19-25-5-6-26(30-4-2-3-15-35-30)18-27(25)21-37(31)32(38)33(22)14-11-29(20-33)36-16-12-24(13-17-36)23-7-9-28(34)10-8-23/h2-10,15,18,22,24,29,31H,11-14,16-17,19-21H2,1H3/t22?,29?,31?,33-/m0/s1
InChIKeyWBHSQTLHQWGLLH-XTGSCBPPSA-N
XLogP6.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The IUPAC name of (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one (CID 70960507) is (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one.
What is the SMILES notation for (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The canonical SMILES for (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is CC1C2Cc3ccc(-c4ccccn4)cc3CN2C(=O)[C@]12CCC(N1CCC(c3ccc(F)cc3)CC1)C2.
What is the InChIKey of (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
The InChIKey is WBHSQTLHQWGLLH-XTGSCBPPSA-N. The full InChI is InChI=1S/C33H36FN3O/c1-22-31-19-25-5-6-26(30-4-2-3-15-35-30)18-27(25)21-37(31)32(38)33(22)14-11-29(20-33)36-16-12-24(13-17-36)23-7-9-28(34)10-8-23/h2-10,15,18,22,24,29,31H,11-14,16-17,19-21H2,1H3/t22?,29?,31?,33-/m0/s1.
What are the key properties of (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one?
(2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one has a molecular weight of 509.67 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3'-[4-(4-fluorophenyl)piperidin-1-yl]-1-methyl-7-pyridin-2-ylspiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one is sourced from PubChem (CID 70960507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).