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

C22H23N5O — CID 54313915

IUPACN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(N3CCCCCc4ccccc43)ncnc2cn1
InChIInChI=1S/C22H23N5O/c1-2-8-21(28)26-20-13-17-18(14-23-20)24-15-25-22(17)27-12-7-3-4-9-16-10-5-6-11-19(16)27/h2,5-6,8,10-11,13-15H,3-4,7,9,12H2,1H3,(H,23,26,28)
InChIKeySMUULLUVWGNWRI-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.40
Rot. Bonds3

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

N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 54313915) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound NameN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID54313915
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCC=CC(=O)Nc1cc2c(N3CCCCCc4ccccc43)ncnc2cn1
InChIInChI=1S/C22H23N5O/c1-2-8-21(28)26-20-13-17-18(14-23-20)24-15-25-22(17)27-12-7-3-4-9-16-10-5-6-11-19(16)27/h2,5-6,8,10-11,13-15H,3-4,7,9,12H2,1H3,(H,23,26,28)
InChIKeySMUULLUVWGNWRI-UHFFFAOYSA-N
XLogP4.40
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.40
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

(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]but-2-enamide
CID 22122449
4-(3,4-dihydro-2H-quinolin-1-yl)-6,7-dimethoxyquinazoline;hydrochloride
CID 18770804
1-[7-bromo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)quinazolin-6-yl]-2-fluorohydrazine
CID 166071224
4-(2,3-dihydroindol-1-yl)pyrido[3,4-d]pyrimidine
CID 22086821
1-[5-amino-6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19147413
N-[7-butoxy-4-(2,3-dihydroindol-1-yl)quinazolin-6-yl]-5-piperidin-1-ylpent-3-enamide
CID 141481239
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
1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinoline
CID 110875036
N-[5-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]propanamide
CID 113031855
N-ethyl-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrimidin-4-amine
CID 80847372
N-[4-[[6-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865139
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404

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-6-yl]but-2-enamide?
The IUPAC name of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 54313915) is N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CC=CC(=O)Nc1cc2c(N3CCCCCc4ccccc43)ncnc2cn1.
What is the InChIKey of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is SMUULLUVWGNWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-2-8-21(28)26-20-13-17-18(14-23-20)24-15-25-22(17)27-12-7-3-4-9-16-10-5-6-11-19(16)27/h2,5-6,8,10-11,13-15H,3-4,7,9,12H2,1H3,(H,23,26,28).
What are the key properties of N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
N-[4-(3,4,5,6-tetrahydro-2H-1-benzazocin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 373.46 g/mol, XLogP of 4.40, 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-6-yl]but-2-enamide is sourced from PubChem (CID 54313915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).