1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

C22H21N3O — CID 169130199

IUPAC1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=C/C=C(\C=C)c1nc2c(c(-c3ccccc3)n1)CCN(C(=O)C=C)C2
InChIInChI=1S/C22H21N3O/c1-4-10-16(5-2)22-23-19-15-25(20(26)6-3)14-13-18(19)21(24-22)17-11-8-7-9-12-17/h4-12H,1-3,13-15H2/b16-10+
InChIKeyRMRKMQRSXWITCL-MHWRWJLKSA-N
MW343.43 g/mol
LogP3.97
Rot. Bonds5

About 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one

1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (PubChem CID 169130199) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
PubChem CID169130199
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
SMILESC=C/C=C(\C=C)c1nc2c(c(-c3ccccc3)n1)CCN(C(=O)C=C)C2
InChIInChI=1S/C22H21N3O/c1-4-10-16(5-2)22-23-19-15-25(20(26)6-3)14-13-18(19)21(24-22)17-11-8-7-9-12-17/h4-12H,1-3,13-15H2/b16-10+
InChIKeyRMRKMQRSXWITCL-MHWRWJLKSA-N
XLogP3.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
1-[2-benzyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
CID 169130165
2-[4-(4-chlorophenyl)phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 135264971
4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 174166624
2-chloro-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 145137803
1-(2-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl)prop-2-en-1-one
CID 176827651
1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
CID 130840348
1-[4-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one
CID 169130141
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 145116778
1-(2-amino-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone;hydrate
CID 19883212
5-[(3E)-hexa-1,3,5-trien-3-yl]-1-methyl-3-phenyl-1,2,4-triazole
CID 145369496
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)prop-2-en-1-one
CID 169135165

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one (CID 169130199) is 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is C=C/C=C(\C=C)c1nc2c(c(-c3ccccc3)n1)CCN(C(=O)C=C)C2.
What is the InChIKey of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
The InChIKey is RMRKMQRSXWITCL-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H21N3O/c1-4-10-16(5-2)22-23-19-15-25(20(26)6-3)14-13-18(19)21(24-22)17-11-8-7-9-12-17/h4-12H,1-3,13-15H2/b16-10+.
What are the key properties of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one?
1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one has a molecular weight of 343.43 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 169130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).