4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid

C42H43N3O5 — CID 90902919

IUPAC4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid
SMILESCC1c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C(C)C)c5)ccc3O4)cc(-c3ccc(C(=O)O)cc3)c2C=CCC1C1CC1
InChIInChI=1S/C42H43N3O5/c1-25(2)45-24-32(23-43-45)30-13-14-39-37(19-30)38(46)22-42(50-39)15-17-44(18-16-42)40(47)31-20-35-26(3)33(27-7-8-27)5-4-6-34(35)36(21-31)28-9-11-29(12-10-28)41(48)49/h4,6,9-14,19-21,23-27,33H,5,7-8,15-18,22H2,1-3H3,(H,48,49)
InChIKeyYCBPOZMUZZANSX-UHFFFAOYSA-N
MW669.82 g/mol
LogP8.68
Rot. Bonds6

About 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid

4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid (PubChem CID 90902919) has the molecular formula C42H43N3O5 and a molecular weight of 669.82 g/mol. Its IUPAC name is 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid
PubChem CID90902919
Molecular FormulaC42H43N3O5
Molecular Weight669.82 g/mol
Exact Mass669.32
IUPAC Name4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid
SMILESCC1c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C(C)C)c5)ccc3O4)cc(-c3ccc(C(=O)O)cc3)c2C=CCC1C1CC1
InChIInChI=1S/C42H43N3O5/c1-25(2)45-24-32(23-43-45)30-13-14-39-37(19-30)38(46)22-42(50-39)15-17-44(18-16-42)40(47)31-20-35-26(3)33(27-7-8-27)5-4-6-34(35)36(21-31)28-9-11-29(12-10-28)41(48)49/h4,6,9-14,19-21,23-27,33H,5,7-8,15-18,22H2,1-3H3,(H,48,49)
InChIKeyYCBPOZMUZZANSX-UHFFFAOYSA-N
XLogP8.68
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.82
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid with MolForge

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Related Compounds

3-[1-cyclopropyl-6-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]indol-4-yl]benzoic acid
CID 44621308
benzoic acid;1'-(1,3-dimethylindazole-6-carbonyl)-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one;ethane
CID 143921233
methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate
CID 58208703
4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-carboxylic acid
CID 69076469
CID 66782079
CID 66782079
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831
4-[4-[6-(4-carbamoylphenyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-2,6-diethoxyphenyl]benzoic acid
CID 44621153
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
sodium;5-[1'-(1-cyclopropyl-5-ethoxyisoquinoline-7-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050662
5-[1'-(1-cyclopropyl-4-methoxy-3-methylindole-6-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 24964679
5-[1'-[3-ethoxy-5-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-fluorobenzoic acid
CID 24998399
6-(1-propan-2-ylpyrazol-4-yl)naphthalene-2-carboxylic acid
CID 172868751

Frequently Asked Questions

What is the IUPAC name of 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid?
The IUPAC name of 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid (CID 90902919) is 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid?
The canonical SMILES for 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid is CC1c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C(C)C)c5)ccc3O4)cc(-c3ccc(C(=O)O)cc3)c2C=CCC1C1CC1.
What is the InChIKey of 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid?
The InChIKey is YCBPOZMUZZANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N3O5/c1-25(2)45-24-32(23-43-45)30-13-14-39-37(19-30)38(46)22-42(50-39)15-17-44(18-16-42)40(47)31-20-35-26(3)33(27-7-8-27)5-4-6-34(35)36(21-31)28-9-11-29(12-10-28)41(48)49/h4,6,9-14,19-21,23-27,33H,5,7-8,15-18,22H2,1-3H3,(H,48,49).
What are the key properties of 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid?
4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid has a molecular weight of 669.82 g/mol, XLogP of 8.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-cyclopropyl-5-methyl-3-[4-oxo-6-(1-propan-2-ylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]-6,7-dihydro-5H-benzo[7]annulen-1-yl]benzoic acid is sourced from PubChem (CID 90902919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).