1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea

C25H31F3N4O2 — CID 11989466

IUPAC1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea
SMILESCN(C)CCNC(=O)NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C25H31F3N4O2/c1-32(2)11-10-29-24(33)30-14-16-12-20-22(17-6-4-3-5-7-17)31-21-9-8-18(25(26,27)28)13-19(21)23(20)34-15-16/h3-9,13,16,20,22-23,31H,10-12,14-15H2,1-2H3,(H2,29,30,33)
InChIKeyDADSIGWTQACBEQ-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.43
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea

1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea (PubChem CID 11989466) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea
PubChem CID11989466
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea
SMILESCN(C)CCNC(=O)NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1
InChIInChI=1S/C25H31F3N4O2/c1-32(2)11-10-29-24(33)30-14-16-12-20-22(17-6-4-3-5-7-17)31-21-9-8-18(25(26,27)28)13-19(21)23(20)34-15-16/h3-9,13,16,20,22-23,31H,10-12,14-15H2,1-2H3,(H2,29,30,33)
InChIKeyDADSIGWTQACBEQ-UHFFFAOYSA-N
XLogP4.43
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

Emd-534085
CID 23634407
5-Phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 371501
9-Fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 6487063
(4aS,5R,10bS)-9-tert-butyl-5-(2-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11151953
(4aS,5R,10bS)-9-tert-butyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163025
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11163393
(4aS,5R,10bS)-9-isopropyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11185891
(4aS,5R,10bS)-9-methyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11300450
(4aS,5R,10bS)-9-ethyl-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11392225
2-((4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl)acetonitrile
CID 11472221
3-[1-[[3-(Methoxymethyl)phenyl]methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one;hydrochloride
CID 45263323
((2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl)methanamine
CID 45789422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea (CID 11989466) is 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea is CN(C)CCNC(=O)NCC1COC2c3cc(C(F)(F)F)ccc3NC(c3ccccc3)C2C1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea?
The InChIKey is DADSIGWTQACBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-32(2)11-10-29-24(33)30-14-16-12-20-22(17-6-4-3-5-7-17)31-21-9-8-18(25(26,27)28)13-19(21)23(20)34-15-16/h3-9,13,16,20,22-23,31H,10-12,14-15H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea?
1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea has a molecular weight of 476.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[[5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-3-yl]methyl]urea is sourced from PubChem (CID 11989466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).