N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide

C25H32N6O2 — CID 42211187

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C)nc1-2
InChIInChI=1S/C25H32N6O2/c1-16-21(23(32)27-14-25(2,3)15-30(4)5)13-28-31(16)24-26-12-18-8-7-17-11-19(33-6)9-10-20(17)22(18)29-24/h9-13H,7-8,14-15H2,1-6H3,(H,27,32)
InChIKeyLYYLKVGYOKHSHK-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.06
Rot. Bonds7

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 42211187) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
PubChem CID42211187
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C)nc1-2
InChIInChI=1S/C25H32N6O2/c1-16-21(23(32)27-14-25(2,3)15-30(4)5)13-28-31(16)24-26-12-18-8-7-17-11-19(33-6)9-10-20(17)22(18)29-24/h9-13H,7-8,14-15H2,1-6H3,(H,27,32)
InChIKeyLYYLKVGYOKHSHK-UHFFFAOYSA-N
XLogP3.06
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide (CID 42211187) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide is COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C)nc1-2.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is LYYLKVGYOKHSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16-21(23(32)27-14-25(2,3)15-30(4)5)13-28-31(16)24-26-12-18-8-7-17-11-19(33-6)9-10-20(17)22(18)29-24/h9-13H,7-8,14-15H2,1-6H3,(H,27,32).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42211187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).