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

C37H62F3N3O — CID 144510601

IUPACN,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
SMILESC/N=C(\C)C(C)C.C=C(C)C.CCCC(C)CCC.C[C@@H]1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C19H23F3N2O.C8H18.C6H13N.C4H8/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;1-4-6-8(3)7-5-2;1-5(2)6(3)7-4;1-4(2)3/h8,10,12,14H,2-7,9,11H2,1H3;8H,4-7H2,1-3H3;5H,1-4H3;1H2,2-3H3/b;;7-6+;/t12-,14?,18?;;;/m1.../s1
InChIKeyPZWPPDBFEYMQTG-MDEUDCHOSA-N
MW621.92 g/mol
LogP10.74
Rot. Bonds6

About 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

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 (PubChem CID 144510601) has the molecular formula C37H62F3N3O and a molecular weight of 621.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID144510601
Molecular FormulaC37H62F3N3O
Molecular Weight621.92 g/mol
Exact Mass621.48
IUPAC NameN,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
SMILESC/N=C(\C)C(C)C.C=C(C)C.CCCC(C)CCC.C[C@@H]1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C19H23F3N2O.C8H18.C6H13N.C4H8/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;1-4-6-8(3)7-5-2;1-5(2)6(3)7-4;1-4(2)3/h8,10,12,14H,2-7,9,11H2,1H3;8H,4-7H2,1-3H3;5H,1-4H3;1H2,2-3H3/b;;7-6+;/t12-,14?,18?;;;/m1.../s1
InChIKeyPZWPPDBFEYMQTG-MDEUDCHOSA-N
XLogP10.74
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
[(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
[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-[(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
[(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-[3-[3-(trifluoromethyl)pyrazol-1-yl]azetidin-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 71498051
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\C)C(C)C.C=C(C)C.CCCC(C)CCC.C[C@@H]1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 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?
The InChIKey is PZWPPDBFEYMQTG-MDEUDCHOSA-N. The full InChI is InChI=1S/C19H23F3N2O.C8H18.C6H13N.C4H8/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;1-4-6-8(3)7-5-2;1-5(2)6(3)7-4;1-4(2)3/h8,10,12,14H,2-7,9,11H2,1H3;8H,4-7H2,1-3H3;5H,1-4H3;1H2,2-3H3/b;;7-6+;/t12-,14?,18?;;;/m1.../s1.
What are the key properties of 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?
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 has a molecular weight of 621.92 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144510601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).