benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate

C36H36N2O7 — CID 67171388

IUPACbenzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(C)(C)C(=O)OCc4ccccc4)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C36H36N2O7/c1-35(2,34(41)44-22-23-9-6-5-7-10-23)24-13-14-29-26(19-24)28(39)21-36(45-29)15-17-38(18-16-36)33(40)27-20-31(43-4)25-11-8-12-30(42-3)32(25)37-27/h5-14,19-20H,15-18,21-22H2,1-4H3
InChIKeyICFGIQZVNWNLQZ-UHFFFAOYSA-N
MW608.69 g/mol
LogP5.91
Rot. Bonds7

About benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate

benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate (PubChem CID 67171388) has the molecular formula C36H36N2O7 and a molecular weight of 608.69 g/mol. Its IUPAC name is benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate
PubChem CID67171388
Molecular FormulaC36H36N2O7
Molecular Weight608.69 g/mol
Exact Mass608.25
IUPAC Namebenzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(C)(C)C(=O)OCc4ccccc4)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C36H36N2O7/c1-35(2,34(41)44-22-23-9-6-5-7-10-23)24-13-14-29-26(19-24)28(39)21-36(45-29)15-17-38(18-16-36)33(40)27-20-31(43-4)25-11-8-12-30(42-3)32(25)37-27/h5-14,19-20H,15-18,21-22H2,1-4H3
InChIKeyICFGIQZVNWNLQZ-UHFFFAOYSA-N
XLogP5.91
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid
CID 67177443
1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(1-methyl-2,3-dihydrotetrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 173051455
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'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608591
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
(4,8-dimethoxyquinolin-2-yl)-(4-hydroxy-7-methoxyspiro[3,4-dihydrobenzo[g][1,3]benzoxazine-2,4'-piperidine]-1'-yl)methanone
CID 91279110
6-chloro-1'-(naphthalene-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758396
1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea
CID 59312149
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-7-ethylspiro[4H-isochromene-3,4'-piperidine]-1-one;1'-(4,8-dimethoxynaphthalene-2-carbonyl)-7-[(2-methylpyrazol-3-yl)methyl]spiro[4H-isochromene-3,4'-piperidine]-1-one;1'-(4,8-dimethoxynaphthalene-2-carbonyl)-7-propan-2-ylspiro[4H-isochromene-3,4'-piperidine]-1-one;1'-(4,8-dimethoxyquinoline-2-carbonyl)-7-ethylspiro[4H-isochromene-3,4'-piperidine]-1-one;1'-(4,8-dimethoxyquinoline-2-carbonyl)-7-[(2-methylpyrazol-3-yl)methyl]spiro[4H-isochromene-3,4'-piperidine]-1-one;1'-(4,8-dimethoxyquinoline-2-carbonyl)-7-propan-2-ylspiro[4H-isochromene-3,4'-piperidine]-1-one;methane
CID 158924207
2-amino-2-methyl-N-[1-oxo-1-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-2-yl]propanamide;hydrochloride
CID 19030521
6-methoxy-1'-[2-(methylsulfanylmethyl)-6-oxo-1H-pyrimidine-4-carbonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 136782689
1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate (CID 67171388) is benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(C(C)(C)C(=O)OCc4ccccc4)ccc2O3)nc2c(OC)cccc12.
What is the InChIKey of benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate?
The InChIKey is ICFGIQZVNWNLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O7/c1-35(2,34(41)44-22-23-9-6-5-7-10-23)24-13-14-29-26(19-24)28(39)21-36(45-29)15-17-38(18-16-36)33(40)27-20-31(43-4)25-11-8-12-30(42-3)32(25)37-27/h5-14,19-20H,15-18,21-22H2,1-4H3.
What are the key properties of benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate?
benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate has a molecular weight of 608.69 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate is sourced from PubChem (CID 67171388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).