1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea

C20H33N3O2 — CID 66794598

IUPAC1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea
SMILESO=C(NCCC(=O)N1CCCC2CCCC=C21)NC1CCCCCC1
InChIInChI=1S/C20H33N3O2/c24-19(23-15-7-9-16-8-5-6-12-18(16)23)13-14-21-20(25)22-17-10-3-1-2-4-11-17/h12,16-17H,1-11,13-15H2,(H2,21,22,25)
InChIKeyBLWNVEILOXVEQV-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.70
Rot. Bonds4

About 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea

1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea (PubChem CID 66794598) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea.

Molecular Properties

Compound Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea
PubChem CID66794598
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea
SMILESO=C(NCCC(=O)N1CCCC2CCCC=C21)NC1CCCCCC1
InChIInChI=1S/C20H33N3O2/c24-19(23-15-7-9-16-8-5-6-12-18(16)23)13-14-21-20(25)22-17-10-3-1-2-4-11-17/h12,16-17H,1-11,13-15H2,(H2,21,22,25)
InChIKeyBLWNVEILOXVEQV-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea?
The IUPAC name of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea (CID 66794598) is 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea.
What is the SMILES notation for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea?
The canonical SMILES for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea is O=C(NCCC(=O)N1CCCC2CCCC=C21)NC1CCCCCC1.
What is the InChIKey of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea?
The InChIKey is BLWNVEILOXVEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c24-19(23-15-7-9-16-8-5-6-12-18(16)23)13-14-21-20(25)22-17-10-3-1-2-4-11-17/h12,16-17H,1-11,13-15H2,(H2,21,22,25).
What are the key properties of 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea?
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea has a molecular weight of 347.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea is sourced from PubChem (CID 66794598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).