2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

C24H36N4O — CID 46234542

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)cc2)C1
InChIInChI=1S/C24H36N4O/c1-19-4-2-15-27(19)22-9-17-26(18-22)20-5-7-21(8-6-20)28-16-3-10-24(23(28)29)11-13-25-14-12-24/h5-8,19,22,25H,2-4,9-18H2,1H3/t19-,22-/m0/s1
InChIKeyRYMSCPNGKFAFTD-UGKGYDQZSA-N
MW396.58 g/mol
LogP3.25
Rot. Bonds3

About 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46234542) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46234542
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)cc2)C1
InChIInChI=1S/C24H36N4O/c1-19-4-2-15-27(19)22-9-17-26(18-22)20-5-7-21(8-6-20)28-16-3-10-24(23(28)29)11-13-25-14-12-24/h5-8,19,22,25H,2-4,9-18H2,1H3/t19-,22-/m0/s1
InChIKeyRYMSCPNGKFAFTD-UGKGYDQZSA-N
XLogP3.25
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetramethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 25264792
2-cyclopentyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]acetamide
CID 25264796
tert-butyl 2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46208234
tert-butyl 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 46233886
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234223
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234541
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234698
2-[2-methyl-4-[(3S)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234703
2-[2-methyl-4-[(3R)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46234851
9-(cyclohexanecarbonyl)-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234853
2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxane-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 46234854
2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-propan-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 46234855

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46234542) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCNCC4)C3=O)cc2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is RYMSCPNGKFAFTD-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H36N4O/c1-19-4-2-15-27(19)22-9-17-26(18-22)20-5-7-21(8-6-20)28-16-3-10-24(23(28)29)11-13-25-14-12-24/h5-8,19,22,25H,2-4,9-18H2,1H3/t19-,22-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 396.58 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46234542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).