8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

C30H40N4O3S — CID 46234221

IUPAC8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccccc5)CC4)C3=O)cc2)CC1
InChIInChI=1S/C30H40N4O3S/c1-24-6-5-18-33(24)27-13-19-31(20-14-27)25-9-11-26(12-10-25)34-23-17-30(29(34)35)15-21-32(22-16-30)38(36,37)28-7-3-2-4-8-28/h2-4,7-12,24,27H,5-6,13-23H2,1H3/t24-/m0/s1
InChIKeyJYGAXAVLOAJTOP-DEOSSOPVSA-N
MW536.74 g/mol
LogP4.35
Rot. Bonds5

About 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46234221) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46234221
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccccc5)CC4)C3=O)cc2)CC1
InChIInChI=1S/C30H40N4O3S/c1-24-6-5-18-33(24)27-13-19-31(20-14-27)25-9-11-26(12-10-25)34-23-17-30(29(34)35)15-21-32(22-16-30)38(36,37)28-7-3-2-4-8-28/h2-4,7-12,24,27H,5-6,13-23H2,1H3/t24-/m0/s1
InChIKeyJYGAXAVLOAJTOP-DEOSSOPVSA-N
XLogP4.35
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46234221) is 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccccc5)CC4)C3=O)cc2)CC1.
What is the InChIKey of 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is JYGAXAVLOAJTOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-24-6-5-18-33(24)27-13-19-31(20-14-27)25-9-11-26(12-10-25)34-23-17-30(29(34)35)15-21-32(22-16-30)38(36,37)28-7-3-2-4-8-28/h2-4,7-12,24,27H,5-6,13-23H2,1H3/t24-/m0/s1.
What are the key properties of 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 536.74 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46234221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).