(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one

C21H25N3O2 — CID 97452812

IUPAC(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C[C@@H](c2ccccc2)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
InChIInChI=1S/C21H25N3O2/c1-22-12-6-9-18(22)19(25)24-13-10-21(11-14-24)17(15-23(2)20(21)26)16-7-4-3-5-8-16/h3-9,12,17H,10-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyPFDPUXIIKBTGIT-KRWDZBQOSA-N
MW351.45 g/mol
LogP2.50
Rot. Bonds2

About (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one

(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 97452812) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID97452812
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C[C@@H](c2ccccc2)C2(CCN(C(=O)c3cccn3C)CC2)C1=O
InChIInChI=1S/C21H25N3O2/c1-22-12-6-9-18(22)19(25)24-13-10-21(11-14-24)17(15-23(2)20(21)26)16-7-4-3-5-8-16/h3-9,12,17H,10-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyPFDPUXIIKBTGIT-KRWDZBQOSA-N
XLogP2.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-methyl-8-(morpholine-4-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97452819
2-methyl-7-(1-methyl-1,2,4-triazole-3-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131681723
[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(1-methylpyrrol-2-yl)methanone
CID 29254130
2-methyl-7-[2-(1-methylpyrazol-3-yl)acetyl]-4-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131679626
(3R)-1-methyl-8-(1-methylpyrrole-2-carbonyl)-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97469570
(4R,5S)-2-methyl-7-[(3S)-oxolane-3-carbonyl]-4-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 98777017
(3-methoxy-7-azaspiro[3.5]nonan-7-yl)-(1-methylpyrrol-2-yl)methanone
CID 110197957
1-[(3S)-4-(1-methylpyrrole-2-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124956509
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
(5S,9S)-2-methyl-9-phenyl-7-(pyridine-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471880
2-(2-methoxyethyl)-8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97449747
1-benzyl-3-(2-hydroxyethyl)-8-(1-methylpyrrole-2-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616248

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one (CID 97452812) is (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one is CN1C[C@@H](c2ccccc2)C2(CCN(C(=O)c3cccn3C)CC2)C1=O.
What is the InChIKey of (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is PFDPUXIIKBTGIT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-22-12-6-9-18(22)19(25)24-13-10-21(11-14-24)17(15-23(2)20(21)26)16-7-4-3-5-8-16/h3-9,12,17H,10-11,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one?
(4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-8-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 97452812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).