N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide

C22H21N5O — CID 54458995

IUPACN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1nc(N2CCCCCc3ccccc32)c2ccncc2n1
InChIInChI=1S/C22H21N5O/c1-2-8-20(28)25-22-24-18-15-23-13-12-17(18)21(26-22)27-14-7-3-4-9-16-10-5-6-11-19(16)27/h5-6,8,10-13,15H,1,3-4,7,9,14H2,(H,24,25,26,28)
InChIKeyXAGSCXSQZZYCLU-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.17
Rot. Bonds3

About N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide

N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide (PubChem CID 54458995) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide
PubChem CID54458995
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC NameN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1nc(N2CCCCCc3ccccc32)c2ccncc2n1
InChIInChI=1S/C22H21N5O/c1-2-8-20(28)25-22-24-18-15-23-13-12-17(18)21(26-22)27-14-7-3-4-9-16-10-5-6-11-19(16)27/h5-6,8,10-13,15H,1,3-4,7,9,14H2,(H,24,25,26,28)
InChIKeyXAGSCXSQZZYCLU-UHFFFAOYSA-N
XLogP4.17
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-2-yl]hydrazine
CID 156536871
4-(2,3-dihydroindol-1-yl)pyrido[3,4-d]pyrimidine
CID 22086821
N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 54313915
N-pyridin-3-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 166316460
6-(3,4-dihydro-2H-quinolin-1-yl)-N-pyridin-2-ylpyridine-3-carboxamide
CID 84570413
(Z)-but-2-enedioic acid;N-[3-(2,3-dihydroindol-1-yl)-4-pyridinyl]acetamide
CID 67924334
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 84576434
N-[2-(2,3-dihydroindol-1-yl)phenyl]pyrazine-2-carboxamide
CID 38748578
5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156537559
N-(3-acetamidophenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyridine-2-carboxamide
CID 109219711
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 109121417
N-(2,6-dichlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)pyrimidine-5-carboxamide
CID 109266359

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide?
The IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide (CID 54458995) is N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide.
What is the SMILES notation for N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide?
The canonical SMILES for N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide is C=C=CC(=O)Nc1nc(N2CCCCCc3ccccc32)c2ccncc2n1.
What is the InChIKey of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide?
The InChIKey is XAGSCXSQZZYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-8-20(28)25-22-24-18-15-23-13-12-17(18)21(26-22)27-14-7-3-4-9-16-10-5-6-11-19(16)27/h5-6,8,10-13,15H,1,3-4,7,9,14H2,(H,24,25,26,28).
What are the key properties of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide?
N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide has a molecular weight of 371.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]buta-2,3-dienamide is sourced from PubChem (CID 54458995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).