(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C26H25N5O3 — CID 135886104

IUPAC(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H25N5O3/c1-15(2)16-7-9-19(10-8-16)27-24(33)20-13-21(32)28-23-22(20)25(34)30-26(29-23)31-12-11-17-5-3-4-6-18(17)14-31/h3-10,20H,1,11-14H2,2H3,(H,27,33)(H2,28,29,30,32,34)/t20-/m0/s1
InChIKeyNRZXEDJQCUOYIU-FQEVSTJZSA-N
MW455.52 g/mol
LogP3.43
Rot. Bonds4

About (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135886104) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135886104
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESC=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1
InChIInChI=1S/C26H25N5O3/c1-15(2)16-7-9-19(10-8-16)27-24(33)20-13-21(32)28-23-22(20)25(34)30-26(29-23)31-12-11-17-5-3-4-6-18(17)14-31/h3-10,20H,1,11-14H2,2H3,(H,27,33)(H2,28,29,30,32,34)/t20-/m0/s1
InChIKeyNRZXEDJQCUOYIU-FQEVSTJZSA-N
XLogP3.43
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

(5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886017
(5S)-4,7-dioxo-2-piperidin-1-yl-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136905653
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994630
(5R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886225
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135646567
N-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135646572
(5R)-N-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886127
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994683
(5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-[3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135952570
(5R)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875874
2-(2,3-dihydroindol-1-yl)-4,7-dioxo-N-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993984
(5S)-N-(4-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875477

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135886104) is (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[nH]c(=O)c32)cc1.
What is the InChIKey of (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is NRZXEDJQCUOYIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-15(2)16-7-9-19(10-8-16)27-24(33)20-13-21(32)28-23-22(20)25(34)30-26(29-23)31-12-11-17-5-3-4-6-18(17)14-31/h3-10,20H,1,11-14H2,2H3,(H,27,33)(H2,28,29,30,32,34)/t20-/m0/s1.
What are the key properties of (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135886104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).