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

C33H31N3O7 — CID 67177443

IUPACbenzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N(Cc4ccccc4)C(=O)O)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C33H31N3O7/c1-41-28-10-6-9-23-29(42-2)18-25(34-30(23)28)31(38)35-15-13-33(14-16-35)19-26(37)24-17-22(11-12-27(24)43-33)36(32(39)40)20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,39,40)
InChIKeyGCYBLSAAURCWEJ-UHFFFAOYSA-N
MW581.63 g/mol
LogP5.58
Rot. Bonds6

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

benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid (PubChem CID 67177443) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid
PubChem CID67177443
Molecular FormulaC33H31N3O7
Molecular Weight581.63 g/mol
Exact Mass581.22
IUPAC Namebenzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid
SMILESCOc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N(Cc4ccccc4)C(=O)O)ccc2O3)nc2c(OC)cccc12
InChIInChI=1S/C33H31N3O7/c1-41-28-10-6-9-23-29(42-2)18-25(34-30(23)28)31(38)35-15-13-33(14-16-35)19-26(37)24-17-22(11-12-27(24)43-33)36(32(39)40)20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,39,40)
InChIKeyGCYBLSAAURCWEJ-UHFFFAOYSA-N
XLogP5.58
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-2-methylpropanoate
CID 67171388
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'-(8-cyclopropyl-4-methoxyquinoline-2-carbonyl)-6-(3-methyl-1,2-dihydropyridin-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 143398240
1'-(4,8-dimethoxyquinoline-2-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608591
(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
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
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631

Frequently Asked Questions

What is the IUPAC name of benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid?
The IUPAC name of benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid (CID 67177443) is benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid.
What is the SMILES notation for benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid?
The canonical SMILES for benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(N(Cc4ccccc4)C(=O)O)ccc2O3)nc2c(OC)cccc12.
What is the InChIKey of benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid?
The InChIKey is GCYBLSAAURCWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-41-28-10-6-9-23-29(42-2)18-25(34-30(23)28)31(38)35-15-13-33(14-16-35)19-26(37)24-17-22(11-12-27(24)43-33)36(32(39)40)20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3,(H,39,40).
What are the key properties of benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid?
benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid has a molecular weight of 581.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[1'-(4,8-dimethoxyquinoline-2-carbonyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]carbamic acid is sourced from PubChem (CID 67177443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).