1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine

C34H42F3N3O2 — CID 70800783

IUPAC1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
SMILESCOc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1
InChIInChI=1S/C34H42F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-7,9-13,16,21,23,27-28,31-32,38H,8,14-15,17-20,22H2,1-3H3/t23?,27-,28+,31+,32+/m1/s1
InChIKeyYXDNVNUSQGWCOT-LNSFQIMPSA-N
MW581.72 g/mol
LogP7.03
Rot. Bonds6

About 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (PubChem CID 70800783) has the molecular formula C34H42F3N3O2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
PubChem CID70800783
Molecular FormulaC34H42F3N3O2
Molecular Weight581.72 g/mol
Exact Mass581.32
IUPAC Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
SMILESCOc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1
InChIInChI=1S/C34H42F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-7,9-13,16,21,23,27-28,31-32,38H,8,14-15,17-20,22H2,1-3H3/t23?,27-,28+,31+,32+/m1/s1
InChIKeyYXDNVNUSQGWCOT-LNSFQIMPSA-N
XLogP7.03
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-((2R,4aS,5R,10bS)-2-((methylamino)methyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)phenol
CID 46881584
4-((4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)-2-fluorophenol
CID 46882035
(4aS,5R,10bS)-5-(1-benzylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654695
8-(4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-1,2,3,4-tetrahydro-quinoline
CID 44342269
(4aS,5R,10bS)-5-phenyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881905
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 68325652
US9790230, Example 52
CID 129115578
(4aS,5R,10bS)-9-tert-butyl-5-(3-fluoro-4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46882036
5-(4-methoxyphenyl)-2,3,4a,5,6,10b-hexahydro-1H-pyrano[2,3-c]quinoline
CID 90666509
US10626094, Example I206
CID 168489791
5-(4-Methoxy-3-methylphenyl)-9-methyl-2H,3H,4H,4AH,5H,6H,10BH-pyrano[3,2-C]quinoline
CID 50812240
9-Ethyl-5-(4-methoxy-3-methylphenyl)-2H,3H,4H,4AH,5H,6H,10BH-pyrano[3,2-C]quinoline
CID 50813390

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine (CID 70800783) is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is COc1ccc(C2(N(C)C)CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4C3C=CC=CC3)CC2)cc1.
What is the InChIKey of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
The InChIKey is YXDNVNUSQGWCOT-LNSFQIMPSA-N. The full InChI is InChI=1S/C34H42F3N3O2/c1-39(2)33(24-9-12-26(41-3)13-10-24)17-19-40(20-18-33)22-27-14-15-28-31(23-7-5-4-6-8-23)38-30-16-11-25(34(35,36)37)21-29(30)32(28)42-27/h4-7,9-13,16,21,23,27-28,31-32,38H,8,14-15,17-20,22H2,1-3H3/t23?,27-,28+,31+,32+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine?
1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine has a molecular weight of 581.72 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 70800783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).