3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C30H37FN4O — CID 142872083

IUPAC3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc2cccc(CN3CCC4(CC3)C(=O)N(CCCN(C)C)CN4c3ccc(F)cc3)c12
InChIInChI=1S/C30H37FN4O/c1-23-7-4-8-24-9-5-10-25(28(23)24)21-33-19-15-30(16-20-33)29(36)34(18-6-17-32(2)3)22-35(30)27-13-11-26(31)12-14-27/h4-5,7-14H,6,15-22H2,1-3H3
InChIKeyNSCZMKNWIYOHIP-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.88
Rot. Bonds7

About 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one

3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 142872083) has the molecular formula C30H37FN4O and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID142872083
Molecular FormulaC30H37FN4O
Molecular Weight488.65 g/mol
Exact Mass488.30
IUPAC Name3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cccc2cccc(CN3CCC4(CC3)C(=O)N(CCCN(C)C)CN4c3ccc(F)cc3)c12
InChIInChI=1S/C30H37FN4O/c1-23-7-4-8-24-9-5-10-25(28(23)24)21-33-19-15-30(16-20-33)29(36)34(18-6-17-32(2)3)22-35(30)27-13-11-26(31)12-14-27/h4-5,7-14H,6,15-22H2,1-3H3
InChIKeyNSCZMKNWIYOHIP-UHFFFAOYSA-N
XLogP4.88
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-aminopropyl)-8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490647
3-(2-bromoethyl)-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 90812281
3-ethyl-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54094982
3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]propyl]-8-(naphthalen-1-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10148092
1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-8-[(2,3,4,5,6-pentamethylphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 58667050
8-(1,2-dihydroacenaphthylen-1-yl)-3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 68721528
8-[(1R)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 91027092
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-3-[2-[5-[(dimethylamino)methyl]-3H-1,2,4-triazol-3-yl]ethyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 71050919
CID 68833466
CID 68833466
3-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-1-(4-fluorophenyl)-8-[(2S)-1-sulfanyl-2,3-dihydro-1H-phenalen-2-yl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 145490652
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 87640410
8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-3-[3-[4-(methylaminomethyl)triazol-1-yl]propyl]-1,3,8-triazaspiro[4.5]decan-4-one;sulfane
CID 158817908

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 142872083) is 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cccc2cccc(CN3CCC4(CC3)C(=O)N(CCCN(C)C)CN4c3ccc(F)cc3)c12.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is NSCZMKNWIYOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O/c1-23-7-4-8-24-9-5-10-25(28(23)24)21-33-19-15-30(16-20-33)29(36)34(18-6-17-32(2)3)22-35(30)27-13-11-26(31)12-14-27/h4-5,7-14H,6,15-22H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 488.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-8-[(8-methylnaphthalen-1-yl)methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 142872083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).