(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane

C29H43F3N2O2 — CID 144510767

IUPAC(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane
SMILESCC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC1CCCCC1C
InChIInChI=1S/C19H23F3N2O.C10H20O/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-3-8-11-10-7-5-4-6-9(10)2/h8,10,12,14H,2-7,9,11H2,1H3;9-10H,3-8H2,1-2H3
InChIKeyBSFPAEAKLJHFRG-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.19
Rot. Bonds4

About (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane

(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane (PubChem CID 144510767) has the molecular formula C29H43F3N2O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane.

Molecular Properties

Compound Name(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane
PubChem CID144510767
Molecular FormulaC29H43F3N2O2
Molecular Weight508.67 g/mol
Exact Mass508.33
IUPAC Name(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane
SMILESCC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC1CCCCC1C
InChIInChI=1S/C19H23F3N2O.C10H20O/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-3-8-11-10-7-5-4-6-9(10)2/h8,10,12,14H,2-7,9,11H2,1H3;9-10H,3-8H2,1-2H3
InChIKeyBSFPAEAKLJHFRG-UHFFFAOYSA-N
XLogP7.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane with MolForge

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Launch Full Analysis

Related Compounds

[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane
CID 144510553
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510604
N,3-dimethylbutan-2-imine;[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane;2-methylprop-1-ene
CID 144510601
[(2S,3aR,6aR)-2-(2,2-dipropylazetidin-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71235941
[2-[(2,6-diethylcyclohexyl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510523
(3S)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510536
(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
CID 144510598
[(2R,3aR,6aR)-2-(2,5-dimethylpyrrol-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71225770
ethyl (Z)-N-methyl-2-methyliminopent-3-enimidothioate;(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;4-methylheptane
CID 144510645
[(2S)-2-(1,7-diazaspiro[3.5]nonan-1-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510548
[(2R,3aR,6aR)-2-[(1,1-dioxothian-4-yl)amino]-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71518571
[(2S,3aR,6aR)-2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 71226248

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane?
The IUPAC name of (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane (CID 144510767) is (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane.
What is the SMILES notation for (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane?
The canonical SMILES for (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane is CC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC1CCCCC1C.
What is the InChIKey of (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane?
The InChIKey is BSFPAEAKLJHFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O.C10H20O/c1-12-7-14-3-2-5-18(14,9-12)17(25)24-6-4-16-13(11-24)8-15(10-23-16)19(20,21)22;1-3-8-11-10-7-5-4-6-9(10)2/h8,10,12,14H,2-7,9,11H2,1H3;9-10H,3-8H2,1-2H3.
What are the key properties of (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane?
(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane has a molecular weight of 508.67 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1-methyl-2-propoxycyclohexane is sourced from PubChem (CID 144510767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).