1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea

C19H25N3O2 — CID 89309262

IUPAC1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea
SMILESCN(CC=O)C(=O)N(C1CC1)C1c2ccccc2NC2CCCC21
InChIInChI=1S/C19H25N3O2/c1-21(11-12-23)19(24)22(13-9-10-13)18-14-5-2-3-7-16(14)20-17-8-4-6-15(17)18/h2-3,5,7,12-13,15,17-18,20H,4,6,8-11H2,1H3
InChIKeyKJUCUEDZBPMIHN-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.04
Rot. Bonds4

About 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea

1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea (PubChem CID 89309262) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea
PubChem CID89309262
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea
SMILESCN(CC=O)C(=O)N(C1CC1)C1c2ccccc2NC2CCCC21
InChIInChI=1S/C19H25N3O2/c1-21(11-12-23)19(24)22(13-9-10-13)18-14-5-2-3-7-16(14)20-17-8-4-6-15(17)18/h2-3,5,7,12-13,15,17-18,20H,4,6,8-11H2,1H3
InChIKeyKJUCUEDZBPMIHN-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea?
The IUPAC name of 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea (CID 89309262) is 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea.
What is the SMILES notation for 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea?
The canonical SMILES for 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea is CN(CC=O)C(=O)N(C1CC1)C1c2ccccc2NC2CCCC21.
What is the InChIKey of 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea?
The InChIKey is KJUCUEDZBPMIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21(11-12-23)19(24)22(13-9-10-13)18-14-5-2-3-7-16(14)20-17-8-4-6-15(17)18/h2-3,5,7,12-13,15,17-18,20H,4,6,8-11H2,1H3.
What are the key properties of 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea?
1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea has a molecular weight of 327.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]quinolin-9-yl)-1-cyclopropyl-3-methyl-3-(2-oxoethyl)urea is sourced from PubChem (CID 89309262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).