8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one

C27H35N5O — CID 110093470

IUPAC8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESO=C1N(CCc2ccccc2)CC=CCC12CCN(Cc1ccnc(N3CCCC3)n1)CC2
InChIInChI=1S/C27H35N5O/c33-25-27(12-4-5-16-31(25)19-11-23-8-2-1-3-9-23)13-20-30(21-14-27)22-24-10-15-28-26(29-24)32-17-6-7-18-32/h1-5,8-10,15H,6-7,11-14,16-22H2
InChIKeyOJKWLHLMFYSFTR-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.69
Rot. Bonds6

About 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one

8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one (PubChem CID 110093470) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one.

Molecular Properties

Compound Name8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one
PubChem CID110093470
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one
SMILESO=C1N(CCc2ccccc2)CC=CCC12CCN(Cc1ccnc(N3CCCC3)n1)CC2
InChIInChI=1S/C27H35N5O/c33-25-27(12-4-5-16-31(25)19-11-23-8-2-1-3-9-23)13-20-30(21-14-27)22-24-10-15-28-26(29-24)32-17-6-7-18-32/h1-5,8-10,15H,6-7,11-14,16-22H2
InChIKeyOJKWLHLMFYSFTR-UHFFFAOYSA-N
XLogP3.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,8-bis(2-phenylethyl)-3,8-diazaspiro[5.6]dodec-10-en-7-one
CID 110093446
(5S)-3-(2-phenylethyl)-9-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124979726
N-[(2R)-1-methoxypropan-2-yl]-2-[7-oxo-8-(2-phenylethyl)-3,8-diazaspiro[5.6]dodec-10-en-3-yl]acetamide
CID 124941899
1-phenyl-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]methanesulfonamide
CID 91967200
(2S,6R)-2,6-dimethyl-4-[4-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 92584644
1'-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110065478
(2-fluorophenyl)-[4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]piperazin-1-yl]methanone
CID 92572364
4-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154829699
2-ethyl-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]pyrimidine
CID 91779694
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297498
3-benzyl-1-(2-phenylethyl)-8-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26142104
N-methyl-N-[1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110151701

Frequently Asked Questions

What is the IUPAC name of 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The IUPAC name of 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one (CID 110093470) is 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one.
What is the SMILES notation for 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The canonical SMILES for 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one is O=C1N(CCc2ccccc2)CC=CCC12CCN(Cc1ccnc(N3CCCC3)n1)CC2.
What is the InChIKey of 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one?
The InChIKey is OJKWLHLMFYSFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c33-25-27(12-4-5-16-31(25)19-11-23-8-2-1-3-9-23)13-20-30(21-14-27)22-24-10-15-28-26(29-24)32-17-6-7-18-32/h1-5,8-10,15H,6-7,11-14,16-22H2.
What are the key properties of 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one?
8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one has a molecular weight of 445.61 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-phenylethyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-3,8-diazaspiro[5.6]dodec-10-en-7-one is sourced from PubChem (CID 110093470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).