tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate

C33H44N2O6 — CID 57197066

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C33H44N2O6/c1-32(2,3)40-30(37)35(31(38)41-33(4,5)6)29(36)26-12-13-27-25(22-26)17-21-39-28(27)16-20-34-18-14-24(15-19-34)23-10-8-7-9-11-23/h7-13,22,24,28H,14-21H2,1-6H3
InChIKeyUZZLKZDIPVGVJL-UHFFFAOYSA-N
MW564.72 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate (PubChem CID 57197066) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
PubChem CID57197066
Molecular FormulaC33H44N2O6
Molecular Weight564.72 g/mol
Exact Mass564.32
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C33H44N2O6/c1-32(2,3)40-30(37)35(31(38)41-33(4,5)6)29(36)26-12-13-27-25(22-26)17-21-39-28(27)16-20-34-18-14-24(15-19-34)23-10-8-7-9-11-23/h7-13,22,24,28H,14-21H2,1-6H3
InChIKeyUZZLKZDIPVGVJL-UHFFFAOYSA-N
XLogP6.88
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate (CID 57197066) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
The InChIKey is UZZLKZDIPVGVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-32(2,3)40-30(37)35(31(38)41-33(4,5)6)29(36)26-12-13-27-25(22-26)17-21-39-28(27)16-20-34-18-14-24(15-19-34)23-10-8-7-9-11-23/h7-13,22,24,28H,14-21H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate has a molecular weight of 564.72 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-isochromene-6-carbonyl]carbamate is sourced from PubChem (CID 57197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).