(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H32N4O3 — CID 46485233

IUPAC(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(C3CC3)nc3c1c(C)nn3C(C)(C)C)CC2
InChIInChI=1S/C26H32N4O3/c1-15-23-19(13-20(16-7-8-16)27-24(23)30(28-15)26(2,3)4)25(31)29-10-9-17-11-21(32-5)22(33-6)12-18(17)14-29/h11-13,16H,7-10,14H2,1-6H3
InChIKeyFCCUMVVKXLVTMO-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.59
Rot. Bonds4

About (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 46485233) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID46485233
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1cc(C3CC3)nc3c1c(C)nn3C(C)(C)C)CC2
InChIInChI=1S/C26H32N4O3/c1-15-23-19(13-20(16-7-8-16)27-24(23)30(28-15)26(2,3)4)25(31)29-10-9-17-11-21(32-5)22(33-6)12-18(17)14-29/h11-13,16H,7-10,14H2,1-6H3
InChIKeyFCCUMVVKXLVTMO-UHFFFAOYSA-N
XLogP4.59
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 38210528
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78884160
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55761507
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;dihydrochloride
CID 119639343
1-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126782752
6-cyclopropyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 87008688
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46493324
[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 55760504
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 126791104
1-[4-(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55915693
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119542339
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690231

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 46485233) is (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1cc(C3CC3)nc3c1c(C)nn3C(C)(C)C)CC2.
What is the InChIKey of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is FCCUMVVKXLVTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-15-23-19(13-20(16-7-8-16)27-24(23)30(28-15)26(2,3)4)25(31)29-10-9-17-11-21(32-5)22(33-6)12-18(17)14-29/h11-13,16H,7-10,14H2,1-6H3.
What are the key properties of (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 448.57 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 46485233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).