tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

C32H41N5O6S — CID 145106970

IUPACtert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.COc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)C1=NNNN1c1ccccc1
InChIInChI=1S/C30H35N5O6S.C2H6/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-2/h5-14,17-18,25,32-33H,15-16,19-20H2,1-4H3;1-2H3
InChIKeyOUOYJQVAEGZYNX-UHFFFAOYSA-N
MW623.78 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (PubChem CID 145106970) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
PubChem CID145106970
Molecular FormulaC32H41N5O6S
Molecular Weight623.78 g/mol
Exact Mass623.28
IUPAC Nametert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.COc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)C1=NNNN1c1ccccc1
InChIInChI=1S/C30H35N5O6S.C2H6/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-2/h5-14,17-18,25,32-33H,15-16,19-20H2,1-4H3;1-2H3
InChIKeyOUOYJQVAEGZYNX-UHFFFAOYSA-N
XLogP5.35
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The IUPAC name of tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (CID 145106970) is tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is CC.COc1cc2c(cc1OCc1ccccc1)CCN(C(=O)OC(C)(C)C)C2CS(=O)(=O)C1=NNNN1c1ccccc1.
What is the InChIKey of tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The InChIKey is OUOYJQVAEGZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O6S.C2H6/c1-30(2,3)41-29(36)34-16-15-22-17-27(40-19-21-11-7-5-8-12-21)26(39-4)18-24(22)25(34)20-42(37,38)28-31-32-33-35(28)23-13-9-6-10-14-23;1-2/h5-14,17-18,25,32-33H,15-16,19-20H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane has a molecular weight of 623.78 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methoxy-1-[(1-phenyl-2,3-dihydrotetrazol-5-yl)sulfonylmethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is sourced from PubChem (CID 145106970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).