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

C28H42N4O — CID 46235005

IUPAC9-(cyclopropylmethyl)-2-[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(CCN(CC5CC5)CC4)C3=O)cc2)C1
InChIInChI=1S/C28H42N4O/c1-22-4-2-15-31(22)26-11-17-30(21-26)24-7-9-25(10-8-24)32-16-3-12-28(27(32)33)13-18-29(19-14-28)20-23-5-6-23/h7-10,22-23,26H,2-6,11-21H2,1H3/t22-,26-/m0/s1
InChIKeyXJXJPAVAMSBCQC-NVQXNPDNSA-N
MW450.67 g/mol
LogP4.37
Rot. Bonds5

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

9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46235005) has the molecular formula C28H42N4O and a molecular weight of 450.67 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46235005
Molecular FormulaC28H42N4O
Molecular Weight450.67 g/mol
Exact Mass450.34
IUPAC Name9-(cyclopropylmethyl)-2-[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(CCN(CC5CC5)CC4)C3=O)cc2)C1
InChIInChI=1S/C28H42N4O/c1-22-4-2-15-31(22)26-11-17-30(21-26)24-7-9-25(10-8-24)32-16-3-12-28(27(32)33)13-18-29(19-14-28)20-23-5-6-23/h7-10,22-23,26H,2-6,11-21H2,1H3/t22-,26-/m0/s1
InChIKeyXJXJPAVAMSBCQC-NVQXNPDNSA-N
XLogP4.37
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-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 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) is 9-(cyclopropylmethyl)-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 9-(cyclopropylmethyl)-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 9-(cyclopropylmethyl)-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(CCN(CC5CC5)CC4)C3=O)cc2)C1.
What is the InChIKey of 9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is XJXJPAVAMSBCQC-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H42N4O/c1-22-4-2-15-31(22)26-11-17-30(21-26)24-7-9-25(10-8-24)32-16-3-12-28(27(32)33)13-18-29(19-14-28)20-23-5-6-23/h7-10,22-23,26H,2-6,11-21H2,1H3/t22-,26-/m0/s1.
What are the key properties of 9-(cyclopropylmethyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-(cyclopropylmethyl)-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 450.67 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-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 46235005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).