4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

C84H96ClN7O11 — CID 157331541

IUPAC4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc(Cl)c2O1.CC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)ccc2O1.Cc1c(C)n(C(C)C)c2ccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc12
InChIInChI=1S/C28H31ClN2O4.C28H33N3O3.C28H32N2O4/c1-26(2)17-27(7-8-27)21-13-18(14-22(29)24(21)34-26)16-31-11-9-28(10-12-31)15-23(30-35-28)19-3-5-20(6-4-19)25(32)33;1-18(2)31-20(4)19(3)24-15-21(5-10-26(24)31)17-30-13-11-28(12-14-30)16-25(29-34-28)22-6-8-23(9-7-22)27(32)33;1-26(2)18-27(9-10-27)22-15-19(3-8-24(22)33-26)17-30-13-11-28(12-14-30)16-23(29-34-28)20-4-6-21(7-5-20)25(31)32/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,32,33);5-10,15,18H,11-14,16-17H2,1-4H3,(H,32,33);3-8,15H,9-14,16-18H2,1-2H3,(H,31,32)
InChIKeyBFINTXLKFHBXSB-UHFFFAOYSA-N
MW1415.18 g/mol
LogP16.62
Rot. Bonds13

About 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid

4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (PubChem CID 157331541) has the molecular formula C84H96ClN7O11 and a molecular weight of 1415.18 g/mol. Its IUPAC name is 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
PubChem CID157331541
Molecular FormulaC84H96ClN7O11
Molecular Weight1415.18 g/mol
Exact Mass1413.69
IUPAC Name4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
SMILESCC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc(Cl)c2O1.CC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)ccc2O1.Cc1c(C)n(C(C)C)c2ccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc12
InChIInChI=1S/C28H31ClN2O4.C28H33N3O3.C28H32N2O4/c1-26(2)17-27(7-8-27)21-13-18(14-22(29)24(21)34-26)16-31-11-9-28(10-12-31)15-23(30-35-28)19-3-5-20(6-4-19)25(32)33;1-18(2)31-20(4)19(3)24-15-21(5-10-26(24)31)17-30-13-11-28(12-14-30)16-25(29-34-28)22-6-8-23(9-7-22)27(32)33;1-26(2)18-27(9-10-27)22-15-19(3-8-24(22)33-26)17-30-13-11-28(12-14-30)16-23(29-34-28)20-4-6-21(7-5-20)25(31)32/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,32,33);5-10,15,18H,11-14,16-17H2,1-4H3,(H,32,33);3-8,15H,9-14,16-18H2,1-2H3,(H,31,32)
InChIKeyBFINTXLKFHBXSB-UHFFFAOYSA-N
XLogP16.62
TPSA209.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.18
LogP ≤ 516.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid with MolForge

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Related Compounds

4-[8-[[3-Tert-butyl-4-(6-fluoro-3-pyridinyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(8-chloro-4,4-dimethyl-2,3-dihydrochromen-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(4-cyclopropyl-6,6-dimethylspiro[5,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[4-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[[2-(6-fluoro-3-pyridinyl)-5-(trifluoromethoxy)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid
CID 159398064

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid (CID 157331541) is 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is CC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc(Cl)c2O1.CC1(C)CC2(CC2)c2cc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)ccc2O1.Cc1c(C)n(C(C)C)c2ccc(CN3CCC4(CC3)CC(c3ccc(C(=O)O)cc3)=NO4)cc12.
What is the InChIKey of 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
The InChIKey is BFINTXLKFHBXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4.C28H33N3O3.C28H32N2O4/c1-26(2)17-27(7-8-27)21-13-18(14-22(29)24(21)34-26)16-31-11-9-28(10-12-31)15-23(30-35-28)19-3-5-20(6-4-19)25(32)33;1-18(2)31-20(4)19(3)24-15-21(5-10-26(24)31)17-30-13-11-28(12-14-30)16-25(29-34-28)22-6-8-23(9-7-22)27(32)33;1-26(2)18-27(9-10-27)22-15-19(3-8-24(22)33-26)17-30-13-11-28(12-14-30)16-23(29-34-28)20-4-6-21(7-5-20)25(31)32/h3-6,13-14H,7-12,15-17H2,1-2H3,(H,32,33);5-10,15,18H,11-14,16-17H2,1-4H3,(H,32,33);3-8,15H,9-14,16-18H2,1-2H3,(H,31,32).
What are the key properties of 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid?
4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid has a molecular weight of 1415.18 g/mol, XLogP of 16.62, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(8-chloro-2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,3-dimethyl-1-propan-2-ylindol-5-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid;4-[8-[(2,2-dimethylspiro[3H-chromene-4,1'-cyclopropane]-6-yl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]benzoic acid is sourced from PubChem (CID 157331541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).