4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate

C20H28BrN2O4- — CID 86647315

IUPAC4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCOC2CN1CCN(C(=O)[O-])C(C(C)(C)C)C1
InChIInChI=1S/C20H29BrN2O4/c1-20(2,3)18-12-22(6-7-23(18)19(24)25)11-17-14-10-16(26-4)15(21)9-13(14)5-8-27-17/h9-10,17-18H,5-8,11-12H2,1-4H3,(H,24,25)/p-1
InChIKeyPXVOTZLOPHWXHU-UHFFFAOYSA-M
MW440.36 g/mol
LogP2.45
Rot. Bonds3

About 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate

4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate (PubChem CID 86647315) has the molecular formula C20H28BrN2O4- and a molecular weight of 440.36 g/mol. Its IUPAC name is 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate
PubChem CID86647315
Molecular FormulaC20H28BrN2O4-
Molecular Weight440.36 g/mol
Exact Mass439.12
IUPAC Name4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate
SMILESCOc1cc2c(cc1Br)CCOC2CN1CCN(C(=O)[O-])C(C(C)(C)C)C1
InChIInChI=1S/C20H29BrN2O4/c1-20(2,3)18-12-22(6-7-23(18)19(24)25)11-17-14-10-16(26-4)15(21)9-13(14)5-8-27-17/h9-10,17-18H,5-8,11-12H2,1-4H3,(H,24,25)/p-1
InChIKeyPXVOTZLOPHWXHU-UHFFFAOYSA-M
XLogP2.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate?
The IUPAC name of 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate (CID 86647315) is 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate.
What is the SMILES notation for 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate?
The canonical SMILES for 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate is COc1cc2c(cc1Br)CCOC2CN1CCN(C(=O)[O-])C(C(C)(C)C)C1.
What is the InChIKey of 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate?
The InChIKey is PXVOTZLOPHWXHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29BrN2O4/c1-20(2,3)18-12-22(6-7-23(18)19(24)25)11-17-14-10-16(26-4)15(21)9-13(14)5-8-27-17/h9-10,17-18H,5-8,11-12H2,1-4H3,(H,24,25)/p-1.
What are the key properties of 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate?
4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate has a molecular weight of 440.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-7-methoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]-2-tert-butylpiperazine-1-carboxylate is sourced from PubChem (CID 86647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).