1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea

C34H40N6O3 — CID 69054501

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)C4(C)CC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C34H40N6O3/c1-22-10-12-23(13-11-22)40-29(20-28(38-40)33(2,3)4)37-32(42)36-27-21-35-30(26-9-7-6-8-25(26)27)43-24-14-18-39(19-15-24)31(41)34(5)16-17-34/h6-13,20-21,24H,14-19H2,1-5H3,(H2,36,37,42)
InChIKeySYZXMORSRZODQT-UHFFFAOYSA-N
MW580.73 g/mol
LogP6.84
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea (PubChem CID 69054501) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea
PubChem CID69054501
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)C4(C)CC4)CC3)c3ccccc23)cc1
InChIInChI=1S/C34H40N6O3/c1-22-10-12-23(13-11-22)40-29(20-28(38-40)33(2,3)4)37-32(42)36-27-21-35-30(26-9-7-6-8-25(26)27)43-24-14-18-39(19-15-24)31(41)34(5)16-17-34/h6-13,20-21,24H,14-19H2,1-5H3,(H2,36,37,42)
InChIKeySYZXMORSRZODQT-UHFFFAOYSA-N
XLogP6.84
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
CID 158470023
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-3-pyridinyl]urea
CID 68625607
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823572
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]oxy-5-methyl-3-pyridinyl]urea
CID 68625804
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[6-[1-(2-fluorobenzoyl)piperidin-4-yl]oxy-2-methyl-3-pyridinyl]urea;methanesulfonic acid
CID 87519539
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(morpholin-4-ylmethyl)naphthalen-1-yl]urea
CID 10141622
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea
CID 22218058
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217754
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]morpholine-4-carboxamide
CID 46233982
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(3,5-dimethoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68823788
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea
CID 90823270

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea (CID 69054501) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)C4(C)CC4)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea?
The InChIKey is SYZXMORSRZODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-22-10-12-23(13-11-22)40-29(20-28(38-40)33(2,3)4)37-32(42)36-27-21-35-30(26-9-7-6-8-25(26)27)43-24-14-18-39(19-15-24)31(41)34(5)16-17-34/h6-13,20-21,24H,14-19H2,1-5H3,(H2,36,37,42).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea has a molecular weight of 580.73 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxyisoquinolin-4-yl]urea is sourced from PubChem (CID 69054501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).