6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C28H25F3N4O4 — CID 66685766

IUPAC6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C28H25F3N4O4/c1-3-4-12-35-26(37)21-15-34(25(36)19-7-10-23-24(14-19)39-16-38-23)13-11-22(21)33-27(35)32-17(2)18-5-8-20(9-6-18)28(29,30)31/h5-10,14,17H,11-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyQZDDDXIGZJGSQV-KRWDZBQOSA-N
MW538.53 g/mol
LogP4.39
Rot. Bonds5

About 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66685766) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID66685766
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C28H25F3N4O4/c1-3-4-12-35-26(37)21-15-34(25(36)19-7-10-23-24(14-19)39-16-38-23)13-11-22(21)33-27(35)32-17(2)18-5-8-20(9-6-18)28(29,30)31/h5-10,14,17H,11-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1
InChIKeyQZDDDXIGZJGSQV-KRWDZBQOSA-N
XLogP4.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 66685766) is 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QZDDDXIGZJGSQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-3-4-12-35-26(37)21-15-34(25(36)19-7-10-23-24(14-19)39-16-38-23)13-11-22(21)33-27(35)32-17(2)18-5-8-20(9-6-18)28(29,30)31/h5-10,14,17H,11-13,15-16H2,1-2H3,(H,32,33)/t17-/m0/s1.
What are the key properties of 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 538.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxole-5-carbonyl)-3-but-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66685766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).