ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate

C28H34N4O4 — CID 174314760

IUPACethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(N)CN(CCCCN1CC=C(c3ccccc3)CC1)C2C(=O)C=O
InChIInChI=1S/C28H34N4O4/c1-2-36-28(35)23-10-11-24-25(18-23)32(29)20-31(27(24)26(34)19-33)15-7-6-14-30-16-12-22(13-17-30)21-8-4-3-5-9-21/h3-5,8-12,18-19,27H,2,6-7,13-17,20,29H2,1H3
InChIKeyWBIARNXJVAYCEQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.20
Rot. Bonds10

About ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate

ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate (PubChem CID 174314760) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate
PubChem CID174314760
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(N)CN(CCCCN1CC=C(c3ccccc3)CC1)C2C(=O)C=O
InChIInChI=1S/C28H34N4O4/c1-2-36-28(35)23-10-11-24-25(18-23)32(29)20-31(27(24)26(34)19-33)15-7-6-14-30-16-12-22(13-17-30)21-8-4-3-5-9-21/h3-5,8-12,18-19,27H,2,6-7,13-17,20,29H2,1H3
InChIKeyWBIARNXJVAYCEQ-UHFFFAOYSA-N
XLogP3.20
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate?
The IUPAC name of ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate (CID 174314760) is ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate.
What is the SMILES notation for ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate?
The canonical SMILES for ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate is CCOC(=O)c1ccc2c(c1)N(N)CN(CCCCN1CC=C(c3ccccc3)CC1)C2C(=O)C=O.
What is the InChIKey of ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate?
The InChIKey is WBIARNXJVAYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-36-28(35)23-10-11-24-25(18-23)32(29)20-31(27(24)26(34)19-33)15-7-6-14-30-16-12-22(13-17-30)21-8-4-3-5-9-21/h3-5,8-12,18-19,27H,2,6-7,13-17,20,29H2,1H3.
What are the key properties of ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate?
ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-4-oxaldehydoyl-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2,4-dihydroquinazoline-7-carboxylate is sourced from PubChem (CID 174314760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).