benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C35H32N2O6 — CID 59898585

IUPACbenzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(Nc1ccc(-c2ccc3c(c2)OC2(CCN(C(=O)OCc4ccccc4)CC2)CC3=O)cc1)OCc1ccccc1
InChIInChI=1S/C35H32N2O6/c38-31-22-35(17-19-37(20-18-35)34(40)42-24-26-9-5-2-6-10-26)43-32-21-28(13-16-30(31)32)27-11-14-29(15-12-27)36-33(39)41-23-25-7-3-1-4-8-25/h1-16,21H,17-20,22-24H2,(H,36,39)
InChIKeyAPKRBPRPVYKYOV-UHFFFAOYSA-N
MW576.65 g/mol
LogP7.24
Rot. Bonds6

About benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59898585) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID59898585
Molecular FormulaC35H32N2O6
Molecular Weight576.65 g/mol
Exact Mass576.23
IUPAC Namebenzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(Nc1ccc(-c2ccc3c(c2)OC2(CCN(C(=O)OCc4ccccc4)CC2)CC3=O)cc1)OCc1ccccc1
InChIInChI=1S/C35H32N2O6/c38-31-22-35(17-19-37(20-18-35)34(40)42-24-26-9-5-2-6-10-26)43-32-21-28(13-16-30(31)32)27-11-14-29(15-12-27)36-33(39)41-23-25-7-3-1-4-8-25/h1-16,21H,17-20,22-24H2,(H,36,39)
InChIKeyAPKRBPRPVYKYOV-UHFFFAOYSA-N
XLogP7.24
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777
benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
CID 23109320
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
prop-2-enyl 7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735806
7-methoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108782006
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
ethyl 4-oxo-7-phenylspiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
CID 59898622
4-[[2-(1'-acetyl-4-oxospiro[3H-chromene-2,4'-piperidine]-7-yl)oxyacetyl]amino]benzamide
CID 39308162
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
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
benzyl N-[4-(3-formyl-4-hydroxyphenyl)phenyl]carbamate
CID 53220686
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 59898585) is benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is O=C(Nc1ccc(-c2ccc3c(c2)OC2(CCN(C(=O)OCc4ccccc4)CC2)CC3=O)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is APKRBPRPVYKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6/c38-31-22-35(17-19-37(20-18-35)34(40)42-24-26-9-5-2-6-10-26)43-32-21-28(13-16-30(31)32)27-11-14-29(15-12-27)36-33(39)41-23-25-7-3-1-4-8-25/h1-16,21H,17-20,22-24H2,(H,36,39).
What are the key properties of benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 576.65 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59898585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).