3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid

C39H42F3N5O7 — CID 170419496

IUPAC3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CN(C(=O)OCc6ccccc6)C5)ccc43)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C39H42F3N5O7/c1-23-13-25-15-26(14-23)38(17-25,34(49)50)45-33(48)29-18-43-35(44-32(29)39(40,41)42)47-22-37(9-11-52-12-10-37)30-16-27(7-8-31(30)47)54-28-19-46(20-28)36(51)53-21-24-5-3-2-4-6-24/h2-8,16,18,23,25-26,28H,9-15,17,19-22H2,1H3,(H,45,48)(H,49,50)
InChIKeyVQUADJBQQWYHSX-UHFFFAOYSA-N
MW749.79 g/mol
LogP6.10
Rot. Bonds8

About 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid

3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419496) has the molecular formula C39H42F3N5O7 and a molecular weight of 749.79 g/mol. Its IUPAC name is 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID170419496
Molecular FormulaC39H42F3N5O7
Molecular Weight749.79 g/mol
Exact Mass749.30
IUPAC Name3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CN(C(=O)OCc6ccccc6)C5)ccc43)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C39H42F3N5O7/c1-23-13-25-15-26(14-23)38(17-25,34(49)50)45-33(48)29-18-43-35(44-32(29)39(40,41)42)47-22-37(9-11-52-12-10-37)30-16-27(7-8-31(30)47)54-28-19-46(20-28)36(51)53-21-24-5-3-2-4-6-24/h2-8,16,18,23,25-26,28H,9-15,17,19-22H2,1H3,(H,45,48)(H,49,50)
InChIKeyVQUADJBQQWYHSX-UHFFFAOYSA-N
XLogP6.10
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (CID 170419496) is 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CN(C(=O)OCc6ccccc6)C5)ccc43)nc1C(F)(F)F)(C(=O)O)C2.
What is the InChIKey of 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is VQUADJBQQWYHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O7/c1-23-13-25-15-26(14-23)38(17-25,34(49)50)45-33(48)29-18-43-35(44-32(29)39(40,41)42)47-22-37(9-11-52-12-10-37)30-16-27(7-8-31(30)47)54-28-19-46(20-28)36(51)53-21-24-5-3-2-4-6-24/h2-8,16,18,23,25-26,28H,9-15,17,19-22H2,1H3,(H,45,48)(H,49,50).
What are the key properties of 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?
3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 749.79 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[2-[5-(1-phenylmethoxycarbonylazetidin-3-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).