1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone

C30H26N6O2 — CID 59784907

IUPAC1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Cc4ccc(Cc5ccncc5)cc4)c(N)n3)nc1-2
InChIInChI=1S/C30H26N6O2/c1-38-24-8-9-25-22(16-24)6-7-23-17-33-30(34-28(23)25)36-18-26(29(31)35-36)27(37)15-20-4-2-19(3-5-20)14-21-10-12-32-13-11-21/h2-5,8-13,16-18H,6-7,14-15H2,1H3,(H2,31,35)
InChIKeyCKARMYYSQBDFKL-UHFFFAOYSA-N
MW502.58 g/mol
LogP4.43
Rot. Bonds7

About 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone

1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone (PubChem CID 59784907) has the molecular formula C30H26N6O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
PubChem CID59784907
Molecular FormulaC30H26N6O2
Molecular Weight502.58 g/mol
Exact Mass502.21
IUPAC Name1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone
SMILESCOc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Cc4ccc(Cc5ccncc5)cc4)c(N)n3)nc1-2
InChIInChI=1S/C30H26N6O2/c1-38-24-8-9-25-22(16-24)6-7-23-17-33-30(34-28(23)25)36-18-26(29(31)35-36)27(37)15-20-4-2-19(3-5-20)14-21-10-12-32-13-11-21/h2-5,8-13,16-18H,6-7,14-15H2,1H3,(H2,31,35)
InChIKeyCKARMYYSQBDFKL-UHFFFAOYSA-N
XLogP4.43
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone (CID 59784907) is 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone is COc1ccc2c(c1)CCc1cnc(-n3cc(C(=O)Cc4ccc(Cc5ccncc5)cc4)c(N)n3)nc1-2.
What is the InChIKey of 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
The InChIKey is CKARMYYSQBDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O2/c1-38-24-8-9-25-22(16-24)6-7-23-17-33-30(34-28(23)25)36-18-26(29(31)35-36)27(37)15-20-4-2-19(3-5-20)14-21-10-12-32-13-11-21/h2-5,8-13,16-18H,6-7,14-15H2,1H3,(H2,31,35).
What are the key properties of 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone?
1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone has a molecular weight of 502.58 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)pyrazol-4-yl]-2-[4-(pyridin-4-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 59784907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).