1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea

C29H31N5O3 — CID 58851706

IUPAC1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc3c(c2)CN(C(=O)CO)CC3)n1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)25-16-26(31-28(37)30-24-10-6-8-20-7-4-5-9-23(20)24)34(32-25)22-12-11-19-13-14-33(27(36)18-35)17-21(19)15-22/h4-12,15-16,35H,13-14,17-18H2,1-3H3,(H2,30,31,37)
InChIKeyVKBITUZINHFREJ-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.84
Rot. Bonds4

About 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 58851706) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
PubChem CID58851706
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc3c(c2)CN(C(=O)CO)CC3)n1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)25-16-26(31-28(37)30-24-10-6-8-20-7-4-5-9-23(20)24)34(32-25)22-12-11-19-13-14-33(27(36)18-35)17-21(19)15-22/h4-12,15-16,35H,13-14,17-18H2,1-3H3,(H2,30,31,37)
InChIKeyVKBITUZINHFREJ-UHFFFAOYSA-N
XLogP4.84
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 58851367
1-[3-tert-butyl-1-[4-(1-hydroxypropan-2-yl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 68894654
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
CID 141095324
1-[3-tert-butyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 69295198
1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449824
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920
1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-(cyanomethyl)-2-methylbenzamide
CID 52949301
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449848
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 52949261
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449843
5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]benzamide
CID 52941443

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 58851706) is 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc3c(c2)CN(C(=O)CO)CC3)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
The InChIKey is VKBITUZINHFREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-29(2,3)25-16-26(31-28(37)30-24-10-6-8-20-7-4-5-9-23(20)24)34(32-25)22-12-11-19-13-14-33(27(36)18-35)17-21(19)15-22/h4-12,15-16,35H,13-14,17-18H2,1-3H3,(H2,30,31,37).
What are the key properties of 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea?
1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 497.60 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 58851706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).