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

C29H44N4O2 — CID 46235006

IUPAC2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C5CCOCC5)CC4)C3=O)cc2)C1
InChIInChI=1S/C29H44N4O2/c1-23-4-2-15-32(23)27-9-17-31(22-27)24-5-7-26(8-6-24)33-16-3-12-29(28(33)34)13-18-30(19-14-29)25-10-20-35-21-11-25/h5-8,23,25,27H,2-4,9-22H2,1H3/t23-,27-/m0/s1
InChIKeyZOYKMWVTQGZHST-HOFKKMOUSA-N
MW480.70 g/mol
LogP4.14
Rot. Bonds4

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

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46235006) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46235006
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C5CCOCC5)CC4)C3=O)cc2)C1
InChIInChI=1S/C29H44N4O2/c1-23-4-2-15-32(23)27-9-17-31(22-27)24-5-7-26(8-6-24)33-16-3-12-29(28(33)34)13-18-30(19-14-29)25-10-20-35-21-11-25/h5-8,23,25,27H,2-4,9-22H2,1H3/t23-,27-/m0/s1
InChIKeyZOYKMWVTQGZHST-HOFKKMOUSA-N
XLogP4.14
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.70
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46234542
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
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
9-(cyclohexylmethyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46235004
9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46235005
9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 46235007
2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46235159
8-(cyclohexanecarbonyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46235310
8-(cyclopentylmethyl)-2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
CID 46235462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-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]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one (CID 46235006) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-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]-9-(oxan-4-yl)-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]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C5CCOCC5)CC4)C3=O)cc2)C1.
What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is ZOYKMWVTQGZHST-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-23-4-2-15-32(23)27-9-17-31(22-27)24-5-7-26(8-6-24)33-16-3-12-29(28(33)34)13-18-30(19-14-29)25-10-20-35-21-11-25/h5-8,23,25,27H,2-4,9-22H2,1H3/t23-,27-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one?
2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 480.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-9-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46235006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).