methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

C34H47FN4O5 — CID 155017983

IUPACmethyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN1[C@H](c2ccnc(OCCN(CCCF)C3OC3OC(C)(C)C)c2C)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C34H47FN4O5/c1-21(32(40)41-7)20-39-22(2)19-26-25-11-8-9-12-27(25)37-28(26)29(39)24-13-15-36-30(23(24)3)42-18-17-38(16-10-14-35)31-33(43-31)44-34(4,5)6/h8-9,11-13,15,21-22,29,31,33,37H,10,14,16-20H2,1-7H3/t21-,22-,29-,31?,33?/m1/s1
InChIKeyBSEVXUWLJLZFOJ-OEEXKVJYSA-N
MW610.77 g/mol
LogP5.55
Rot. Bonds13

About methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate

methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (PubChem CID 155017983) has the molecular formula C34H47FN4O5 and a molecular weight of 610.77 g/mol. Its IUPAC name is methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
PubChem CID155017983
Molecular FormulaC34H47FN4O5
Molecular Weight610.77 g/mol
Exact Mass610.35
IUPAC Namemethyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CN1[C@H](c2ccnc(OCCN(CCCF)C3OC3OC(C)(C)C)c2C)c2[nH]c3ccccc3c2C[C@H]1C
InChIInChI=1S/C34H47FN4O5/c1-21(32(40)41-7)20-39-22(2)19-26-25-11-8-9-12-27(25)37-28(26)29(39)24-13-15-36-30(23(24)3)42-18-17-38(16-10-14-35)31-33(43-31)44-34(4,5)6/h8-9,11-13,15,21-22,29,31,33,37H,10,14,16-20H2,1-7H3/t21-,22-,29-,31?,33?/m1/s1
InChIKeyBSEVXUWLJLZFOJ-OEEXKVJYSA-N
XLogP5.55
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
CID 134199695
methyl (2S)-3-[(1R,3R)-1-(2,6-difluoro-4-hydroxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate
CID 138726994
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(trideuteriomethyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343775
methyl 3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 135343549
3-[(1R,3R)-1-[5-fluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butanoic acid
CID 135277047
tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
CID 135277191
N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine
CID 135277080
(2S)-3-[(1R,3R)-1-[2,6-dichloro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135277067
3-[(1R,3R)-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
CID 135263639
tert-butyl N-butyl-N-[2-[2,4-difluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]carbamate
CID 163479576
(2R)-3-[(1R,3R)-6-fluoro-1-[6-fluoro-3-[2-[3-fluoropropyl(methyl)amino]ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic acid
CID 135343554
3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 142405363

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate (CID 155017983) is methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is COC(=O)[C@H](C)CN1[C@H](c2ccnc(OCCN(CCCF)C3OC3OC(C)(C)C)c2C)c2[nH]c3ccccc3c2C[C@H]1C.
What is the InChIKey of methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
The InChIKey is BSEVXUWLJLZFOJ-OEEXKVJYSA-N. The full InChI is InChI=1S/C34H47FN4O5/c1-21(32(40)41-7)20-39-22(2)19-26-25-11-8-9-12-27(25)37-28(26)29(39)24-13-15-36-30(23(24)3)42-18-17-38(16-10-14-35)31-33(43-31)44-34(4,5)6/h8-9,11-13,15,21-22,29,31,33,37H,10,14,16-20H2,1-7H3/t21-,22-,29-,31?,33?/m1/s1.
What are the key properties of methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate?
methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate has a molecular weight of 610.77 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(1R,3R)-1-[2-[2-[3-fluoropropyl-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoate is sourced from PubChem (CID 155017983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).