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

C28H44N4O — CID 46234855

IUPAC2-[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
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(C)C)CC2)C1=O
InChIInChI=1S/C28H44N4O/c1-21(2)29-17-12-28(13-18-29)11-6-15-32(27(28)33)26-9-8-24(19-22(26)3)30-16-10-25(20-30)31-14-5-7-23(31)4/h8-9,19,21,23,25H,5-7,10-18,20H2,1-4H3/t23-,25-/m0/s1
InChIKeySKEBYXSQCOGREK-ZCYQVOJMSA-N
MW452.69 g/mol
LogP4.68
Rot. Bonds4

About 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

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 (PubChem CID 46234855) has the molecular formula C28H44N4O and a molecular weight of 452.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID46234855
Molecular FormulaC28H44N4O
Molecular Weight452.69 g/mol
Exact Mass452.35
IUPAC Name2-[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
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(C)C)CC2)C1=O
InChIInChI=1S/C28H44N4O/c1-21(2)29-17-12-28(13-18-29)11-6-15-32(27(28)33)26-9-8-24(19-22(26)3)30-16-10-25(20-30)31-14-5-7-23(31)4/h8-9,19,21,23,25H,5-7,10-18,20H2,1-4H3/t23-,25-/m0/s1
InChIKeySKEBYXSQCOGREK-ZCYQVOJMSA-N
XLogP4.68
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 54.68
H-Bond Donors ≤ 50
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-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-9-propan-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(C)C)CC2)C1=O.
What is the InChIKey of 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?
The InChIKey is SKEBYXSQCOGREK-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H44N4O/c1-21(2)29-17-12-28(13-18-29)11-6-15-32(27(28)33)26-9-8-24(19-22(26)3)30-16-10-25(20-30)31-14-5-7-23(31)4/h8-9,19,21,23,25H,5-7,10-18,20H2,1-4H3/t23-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 452.69 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46234855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).