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

C25H38N4O — CID 75180980

IUPAC2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1N1CCCC2(CCNCC2)C1=O
InChIInChI=1S/C25H38N4O/c1-19-17-21(27-16-8-22(18-27)28-14-3-5-20(28)2)6-7-23(19)29-15-4-9-25(24(29)30)10-12-26-13-11-25/h6-7,17,20,22,26H,3-5,8-16,18H2,1-2H3
InChIKeyFSKJHDYTJDGTJD-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.55
Rot. Bonds3

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

2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 75180980) has the molecular formula C25H38N4O and a molecular weight of 410.61 g/mol. Its IUPAC name is 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID75180980
Molecular FormulaC25H38N4O
Molecular Weight410.61 g/mol
Exact Mass410.30
IUPAC Name2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CCC(N3CCCC3C)C2)ccc1N1CCCC2(CCNCC2)C1=O
InChIInChI=1S/C25H38N4O/c1-19-17-21(27-16-8-22(18-27)28-14-3-5-20(28)2)6-7-23(19)29-15-4-9-25(24(29)30)10-12-26-13-11-25/h6-7,17,20,22,26H,3-5,8-16,18H2,1-2H3
InChIKeyFSKJHDYTJDGTJD-UHFFFAOYSA-N
XLogP3.55
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 75180980) is 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(N2CCC(N3CCCC3C)C2)ccc1N1CCCC2(CCNCC2)C1=O.
What is the InChIKey of 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is FSKJHDYTJDGTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O/c1-19-17-21(27-16-8-22(18-27)28-14-3-5-20(28)2)6-7-23(19)29-15-4-9-25(24(29)30)10-12-26-13-11-25/h6-7,17,20,22,26H,3-5,8-16,18H2,1-2H3.
What are the key properties of 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 410.61 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 75180980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).