[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone

C22H29N3O — CID 97128654

IUPAC[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C22H29N3O/c1-2-24-16-19(18-7-4-3-5-8-18)15-22(17-24)10-13-25(14-11-22)21(26)20-9-6-12-23-20/h3-9,12,19,23H,2,10-11,13-17H2,1H3/t19-/m1/s1
InChIKeyVQBRRUOLYVYYAI-LJQANCHMSA-N
MW351.49 g/mol
LogP3.75
Rot. Bonds3

About [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone

[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97128654) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97128654
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc[nH]3)CC2)C1
InChIInChI=1S/C22H29N3O/c1-2-24-16-19(18-7-4-3-5-8-18)15-22(17-24)10-13-25(14-11-22)21(26)20-9-6-12-23-20/h3-9,12,19,23H,2,10-11,13-17H2,1H3/t19-/m1/s1
InChIKeyVQBRRUOLYVYYAI-LJQANCHMSA-N
XLogP3.75
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(1H-pyrrol-2-yl)methanone
CID 72881187
(4S)-2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97149228
(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-(4-hydroxyphenyl)methanone
CID 72920228
1-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-2-methoxyethanone
CID 97118763
(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone
CID 72864845
5-[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrimidin-6-one
CID 97113994
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(3-hydroxyphenyl)methanone
CID 97156118
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 97155661
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-morpholin-4-ylmethanone
CID 97110511
[(4R)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(6-methyl-3-pyridinyl)methanone
CID 97120580
5-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl)-5-oxopentanamide
CID 72896512
[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(oxan-4-yl)methanone
CID 97445987

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone (CID 97128654) is [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone is CCN1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccc[nH]3)CC2)C1.
What is the InChIKey of [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is VQBRRUOLYVYYAI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-24-16-19(18-7-4-3-5-8-18)15-22(17-24)10-13-25(14-11-22)21(26)20-9-6-12-23-20/h3-9,12,19,23H,2,10-11,13-17H2,1H3/t19-/m1/s1.
What are the key properties of [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone?
[(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 351.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97128654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).