methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate

C38H42N2O7 — CID 45487542

IUPACmethyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCc7cc(OC)c(OC)cc7C6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C38H42N2O7/c1-44-32-15-26-11-12-40(21-28(26)16-33(32)45-2)36(43)38-19-24-13-25(20-38)18-37(17-24,23-38)29-7-9-31(10-8-29)47-22-34(41)39-30-6-4-5-27(14-30)35(42)46-3/h4-10,14-16,24-25H,11-13,17-23H2,1-3H3,(H,39,41)
InChIKeyKSJCPBCGKSFACD-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.93
Rot. Bonds9

About methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate

methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate (PubChem CID 45487542) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate
PubChem CID45487542
Molecular FormulaC38H42N2O7
Molecular Weight638.76 g/mol
Exact Mass638.30
IUPAC Namemethyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCc7cc(OC)c(OC)cc7C6)(C5)C3)C4)cc2)c1
InChIInChI=1S/C38H42N2O7/c1-44-32-15-26-11-12-40(21-28(26)16-33(32)45-2)36(43)38-19-24-13-25(20-38)18-37(17-24,23-38)29-7-9-31(10-8-29)47-22-34(41)39-30-6-4-5-27(14-30)35(42)46-3/h4-10,14-16,24-25H,11-13,17-23H2,1-3H3,(H,39,41)
InChIKeyKSJCPBCGKSFACD-UHFFFAOYSA-N
XLogP5.93
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate (CID 45487542) is methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc(C34CC5CC(CC(C(=O)N6CCc7cc(OC)c(OC)cc7C6)(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate?
The InChIKey is KSJCPBCGKSFACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O7/c1-44-32-15-26-11-12-40(21-28(26)16-33(32)45-2)36(43)38-19-24-13-25(20-38)18-37(17-24,23-38)29-7-9-31(10-8-29)47-22-34(41)39-30-6-4-5-27(14-30)35(42)46-3/h4-10,14-16,24-25H,11-13,17-23H2,1-3H3,(H,39,41).
What are the key properties of methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate?
methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 638.76 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 45487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).