1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide

C26H26N6O2 — CID 42166327

IUPAC1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C)nc1-2
InChIInChI=1S/C26H26N6O2/c1-17-23(25(33)28-11-3-4-18-9-12-27-13-10-18)16-30-32(17)26-29-15-20-6-5-19-14-21(34-2)7-8-22(19)24(20)31-26/h7-10,12-16H,3-6,11H2,1-2H3,(H,28,33)
InChIKeyMWPGXEAOEMLDGM-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.50
Rot. Bonds7

About 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide

1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (PubChem CID 42166327) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
PubChem CID42166327
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C)nc1-2
InChIInChI=1S/C26H26N6O2/c1-17-23(25(33)28-11-3-4-18-9-12-27-13-10-18)16-30-32(17)26-29-15-20-6-5-19-14-21(34-2)7-8-22(19)24(20)31-26/h7-10,12-16H,3-6,11H2,1-2H3,(H,28,33)
InChIKeyMWPGXEAOEMLDGM-UHFFFAOYSA-N
XLogP3.50
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide (CID 42166327) is 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C)nc1-2.
What is the InChIKey of 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
The InChIKey is MWPGXEAOEMLDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-17-23(25(33)28-11-3-4-18-9-12-27-13-10-18)16-30-32(17)26-29-15-20-6-5-19-14-21(34-2)7-8-22(19)24(20)31-26/h7-10,12-16H,3-6,11H2,1-2H3,(H,28,33).
What are the key properties of 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide?
1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridin-4-ylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42166327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).