(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H38F3N3O2 — CID 166661001

IUPAC(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOC(OC)C1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1
InChIInChI=1S/C30H38F3N3O2/c1-18-14-22-21-8-6-7-9-25(21)34-27(22)28(36(18)17-30(2,3)33)26-23(31)15-20(16-24(26)32)35-12-10-19(11-13-35)29(37-4)38-5/h6-9,15-16,18-19,28-29,34H,10-14,17H2,1-5H3/t18-,28-/m1/s1
InChIKeyKHRYXOUPGJCEIX-KWMCUTETSA-N
MW529.65 g/mol
LogP6.37
Rot. Bonds7

About (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166661001) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID166661001
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOC(OC)C1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1
InChIInChI=1S/C30H38F3N3O2/c1-18-14-22-21-8-6-7-9-25(21)34-27(22)28(36(18)17-30(2,3)33)26-23(31)15-20(16-24(26)32)35-12-10-19(11-13-35)29(37-4)38-5/h6-9,15-16,18-19,28-29,34H,10-14,17H2,1-5H3/t18-,28-/m1/s1
InChIKeyKHRYXOUPGJCEIX-KWMCUTETSA-N
XLogP6.37
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166661001) is (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COC(OC)C1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1.
What is the InChIKey of (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KHRYXOUPGJCEIX-KWMCUTETSA-N. The full InChI is InChI=1S/C30H38F3N3O2/c1-18-14-22-21-8-6-7-9-25(21)34-27(22)28(36(18)17-30(2,3)33)26-23(31)15-20(16-24(26)32)35-12-10-19(11-13-35)29(37-4)38-5/h6-9,15-16,18-19,28-29,34H,10-14,17H2,1-5H3/t18-,28-/m1/s1.
What are the key properties of (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 529.65 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[4-[4-(dimethoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166661001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).