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

C30H28Cl2F3N5O2 — CID 66689603

IUPAC3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl
InChIInChI=1S/C30H26F3N5O2.2ClH/c1-3-4-15-38-28(40)24-18-37(27(39)22-8-7-21-6-5-14-34-26(21)17-22)16-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33;;/h5-12,14,17,19H,13,15-16,18H2,1-2H3,(H,35,36);2*1H/t19-;;/m0../s1
InChIKeySIXQOUDXMQSDCN-TXEPZDRESA-N
MW618.49 g/mol
LogP6.05
Rot. Bonds5

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

3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride (PubChem CID 66689603) has the molecular formula C30H28Cl2F3N5O2 and a molecular weight of 618.49 g/mol. Its IUPAC name is 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride.

Molecular Properties

Compound Name3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride
PubChem CID66689603
Molecular FormulaC30H28Cl2F3N5O2
Molecular Weight618.49 g/mol
Exact Mass617.16
IUPAC Name3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride
SMILESCC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl
InChIInChI=1S/C30H26F3N5O2.2ClH/c1-3-4-15-38-28(40)24-18-37(27(39)22-8-7-21-6-5-14-34-26(21)17-22)16-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33;;/h5-12,14,17,19H,13,15-16,18H2,1-2H3,(H,35,36);2*1H/t19-;;/m0../s1
InChIKeySIXQOUDXMQSDCN-TXEPZDRESA-N
XLogP6.05
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The IUPAC name of 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride (CID 66689603) is 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride.
What is the SMILES notation for 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The canonical SMILES for 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride is CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2.Cl.Cl.
What is the InChIKey of 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
The InChIKey is SIXQOUDXMQSDCN-TXEPZDRESA-N. The full InChI is InChI=1S/C30H26F3N5O2.2ClH/c1-3-4-15-38-28(40)24-18-37(27(39)22-8-7-21-6-5-14-34-26(21)17-22)16-13-25(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33;;/h5-12,14,17,19H,13,15-16,18H2,1-2H3,(H,35,36);2*1H/t19-;;/m0../s1.
What are the key properties of 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride?
3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride has a molecular weight of 618.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-6-(quinoline-7-carbonyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;dihydrochloride is sourced from PubChem (CID 66689603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).