methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate

C38H34N4O5 — CID 58208703

IUPACmethyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C)c5)ccc3O4)nc3c(C4CC4)cccc23)cc1
InChIInChI=1S/C38H34N4O5/c1-41-22-27(21-39-41)26-12-13-34-31(18-26)33(43)20-38(47-34)14-16-42(17-15-38)36(44)32-19-30(24-8-10-25(11-9-24)37(45)46-2)29-5-3-4-28(23-6-7-23)35(29)40-32/h3-5,8-13,18-19,21-23H,6-7,14-17,20H2,1-2H3
InChIKeyLZKABKMWTWLDCX-UHFFFAOYSA-N
MW626.71 g/mol
LogP6.61
Rot. Bonds5

About methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate

methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate (PubChem CID 58208703) has the molecular formula C38H34N4O5 and a molecular weight of 626.71 g/mol. Its IUPAC name is methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate
PubChem CID58208703
Molecular FormulaC38H34N4O5
Molecular Weight626.71 g/mol
Exact Mass626.25
IUPAC Namemethyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C)c5)ccc3O4)nc3c(C4CC4)cccc23)cc1
InChIInChI=1S/C38H34N4O5/c1-41-22-27(21-39-41)26-12-13-34-31(18-26)33(43)20-38(47-34)14-16-42(17-15-38)36(44)32-19-30(24-8-10-25(11-9-24)37(45)46-2)29-5-3-4-28(23-6-7-23)35(29)40-32/h3-5,8-13,18-19,21-23H,6-7,14-17,20H2,1-2H3
InChIKeyLZKABKMWTWLDCX-UHFFFAOYSA-N
XLogP6.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.71
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate with MolForge

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Related Compounds

sodium;5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid;hydride
CID 173050676
1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-6-(3-methyl-1,2-dihydropyridin-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143398240
5-[1'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)spiro[3H-1,4-benzodioxine-2,4'-piperidine]-6-yl]pyridine-3-carboxylic acid
CID 141346232
1'-methyl-6-(1-methylpyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143739831
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
1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 173051455
CID 66782079
CID 66782079
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
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
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
methyl 1'-(3,7-dimethyl-2H-indazole-5-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carboxylate
CID 69072950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate?
The IUPAC name of 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) is methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate is COC(=O)c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC(=O)c3cc(-c5cnn(C)c5)ccc3O4)nc3c(C4CC4)cccc23)cc1.
What is the InChIKey of methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate?
The InChIKey is LZKABKMWTWLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O5/c1-41-22-27(21-39-41)26-12-13-34-31(18-26)33(43)20-38(47-34)14-16-42(17-15-38)36(44)32-19-30(24-8-10-25(11-9-24)37(45)46-2)29-5-3-4-28(23-6-7-23)35(29)40-32/h3-5,8-13,18-19,21-23H,6-7,14-17,20H2,1-2H3.
What are the key properties of methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate?
methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate has a molecular weight of 626.71 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-cyclopropyl-2-[6-(1-methylpyrazol-4-yl)-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]quinolin-4-yl]benzoate is sourced from PubChem (CID 58208703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).