tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H29N3O6 — CID 46228453

IUPACtert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O6/c1-15-7-5-6-8-19(15)25-22(29)20-12-16-9-10-18(32-14-21(28)26-31)11-17(16)13-27(20)23(30)33-24(2,3)4/h5-11,20,31H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyKCVIVJOMCUHRNU-FQEVSTJZSA-N
MW455.51 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 46228453) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID46228453
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Nametert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29N3O6/c1-15-7-5-6-8-19(15)25-22(29)20-12-16-9-10-18(32-14-21(28)26-31)11-17(16)13-27(20)23(30)33-24(2,3)4/h5-11,20,31H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyKCVIVJOMCUHRNU-FQEVSTJZSA-N
XLogP3.18
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 46228453) is tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KCVIVJOMCUHRNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-15-7-5-6-8-19(15)25-22(29)20-12-16-9-10-18(32-14-21(28)26-31)11-17(16)13-27(20)23(30)33-24(2,3)4/h5-11,20,31H,12-14H2,1-4H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-3-[(2-methylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 46228453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).