2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide

C42H48F3N5O3 — CID 167616445

IUPAC2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
SMILESCCC1=Cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O
InChIInChI=1S/C42H48F3N5O3/c1-6-27-17-36-28(18-37(27)51)16-26(21-46-36)22-49-13-11-29(12-14-49)48(5)38(52)23-53-30-19-33(43)39(34(44)20-30)41-40-32(31-9-7-8-10-35(31)47-40)15-25(2)50(41)24-42(3,4)45/h7-10,16-17,19-21,25,29,41,47H,6,11-15,18,22-24H2,1-5H3/t25-,41-/m1/s1
InChIKeyGNSQMHSQDUVIFW-ACSSOVEMSA-N
MW727.87 g/mol
LogP7.35
Rot. Bonds10

About 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide

2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 167616445) has the molecular formula C42H48F3N5O3 and a molecular weight of 727.87 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
PubChem CID167616445
Molecular FormulaC42H48F3N5O3
Molecular Weight727.87 g/mol
Exact Mass727.37
IUPAC Name2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide
SMILESCCC1=Cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O
InChIInChI=1S/C42H48F3N5O3/c1-6-27-17-36-28(18-37(27)51)16-26(21-46-36)22-49-13-11-29(12-14-49)48(5)38(52)23-53-30-19-33(43)39(34(44)20-30)41-40-32(31-9-7-8-10-35(31)47-40)15-25(2)50(41)24-42(3,4)45/h7-10,16-17,19-21,25,29,41,47H,6,11-15,18,22-24H2,1-5H3/t25-,41-/m1/s1
InChIKeyGNSQMHSQDUVIFW-ACSSOVEMSA-N
XLogP7.35
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide (CID 167616445) is 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide is CCC1=Cc2ncc(CN3CCC(N(C)C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O.
What is the InChIKey of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is GNSQMHSQDUVIFW-ACSSOVEMSA-N. The full InChI is InChI=1S/C42H48F3N5O3/c1-6-27-17-36-28(18-37(27)51)16-26(21-46-36)22-49-13-11-29(12-14-49)48(5)38(52)23-53-30-19-33(43)39(34(44)20-30)41-40-32(31-9-7-8-10-35(31)47-40)15-25(2)50(41)24-42(3,4)45/h7-10,16-17,19-21,25,29,41,47H,6,11-15,18,22-24H2,1-5H3/t25-,41-/m1/s1.
What are the key properties of 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide?
2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 727.87 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-N-[1-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 167616445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).