[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate

C23H25IN2O5 — CID 175266176

IUPAC[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1I)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H25IN2O5/c1-15(27)31-20-12-19-17(11-18(20)24)13-23(2,3)21(28)26(19)10-9-25-22(29)30-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)
InChIKeyKCAIRQDHIWQKOR-UHFFFAOYSA-N
MW536.37 g/mol
LogP4.06
Rot. Bonds6

About [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate

[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate (PubChem CID 175266176) has the molecular formula C23H25IN2O5 and a molecular weight of 536.37 g/mol. Its IUPAC name is [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate.

Molecular Properties

Compound Name[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
PubChem CID175266176
Molecular FormulaC23H25IN2O5
Molecular Weight536.37 g/mol
Exact Mass536.08
IUPAC Name[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1I)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H25IN2O5/c1-15(27)31-20-12-19-17(11-18(20)24)13-23(2,3)21(28)26(19)10-9-25-22(29)30-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)
InChIKeyKCAIRQDHIWQKOR-UHFFFAOYSA-N
XLogP4.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinoline-7-carboxylate
CID 58376046
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
[7-ethynyl-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazin-6-yl] acetate
CID 174609105
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
methyl 3,3-diethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]indole-6-carboxylate
CID 67331335
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)carbamate
CID 40886862
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
[4-phenyl-1-[3-(phenylmethoxycarbonylamino)propyl]piperidin-4-yl] acetate
CID 22993462
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343
benzyl N-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]carbamate
CID 110781684
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate?
The IUPAC name of [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate (CID 175266176) is [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate.
What is the SMILES notation for [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate?
The canonical SMILES for [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate is CC(=O)Oc1cc2c(cc1I)CC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1.
What is the InChIKey of [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate?
The InChIKey is KCAIRQDHIWQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25IN2O5/c1-15(27)31-20-12-19-17(11-18(20)24)13-23(2,3)21(28)26(19)10-9-25-22(29)30-14-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29).
What are the key properties of [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate?
[6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate has a molecular weight of 536.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-iodo-3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-4H-quinolin-7-yl] acetate is sourced from PubChem (CID 175266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).