1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea

C22H26ClN5O — CID 11697246

IUPAC1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)CCN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(Cl)c21
InChIInChI=1S/C22H26ClN5O/c1-14(2)9-11-28-12-10-19(15-5-3-6-17(23)21(15)28)26-22(29)25-18-7-4-8-20-16(18)13-24-27-20/h3-8,13-14,19H,9-12H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyILZMLSPSCRIAII-UHFFFAOYSA-N
MW411.94 g/mol
LogP5.34
Rot. Bonds5

About 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea

1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea (PubChem CID 11697246) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea
PubChem CID11697246
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)CCN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(Cl)c21
InChIInChI=1S/C22H26ClN5O/c1-14(2)9-11-28-12-10-19(15-5-3-6-17(23)21(15)28)26-22(29)25-18-7-4-8-20-16(18)13-24-27-20/h3-8,13-14,19H,9-12H2,1-2H3,(H,24,27)(H2,25,26,29)
InChIKeyILZMLSPSCRIAII-UHFFFAOYSA-N
XLogP5.34
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24768211
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CID 9997058
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CID 22337589
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CID 11397114
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CID 11091447
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CID 11494816

Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea (CID 11697246) is 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea is CC(C)CCN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c2cccc(Cl)c21.
What is the InChIKey of 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea?
The InChIKey is ILZMLSPSCRIAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-14(2)9-11-28-12-10-19(15-5-3-6-17(23)21(15)28)26-22(29)25-18-7-4-8-20-16(18)13-24-27-20/h3-8,13-14,19H,9-12H2,1-2H3,(H,24,27)(H2,25,26,29).
What are the key properties of 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea?
1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea has a molecular weight of 411.94 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-1-(3-methylbutyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 11697246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).