3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide

C42H45N3O7 — CID 45487550

IUPAC3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(=O)NCc6ccco6)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C42H45N3O7/c1-49-36-17-29-12-13-45(24-31(29)18-37(36)50-2)40(48)42-21-27-15-28(22-42)20-41(19-27,26-42)32-8-10-34(11-9-32)52-25-38(46)44-33-6-3-5-30(16-33)39(47)43-23-35-7-4-14-51-35/h3-11,14,16-18,27-28H,12-13,15,19-26H2,1-2H3,(H,43,47)(H,44,46)
InChIKeyTWDDMZFAIMEDHR-UHFFFAOYSA-N
MW703.84 g/mol
LogP6.67
Rot. Bonds11

About 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide

3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 45487550) has the molecular formula C42H45N3O7 and a molecular weight of 703.84 g/mol. Its IUPAC name is 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
PubChem CID45487550
Molecular FormulaC42H45N3O7
Molecular Weight703.84 g/mol
Exact Mass703.33
IUPAC Name3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(=O)NCc6ccco6)c5)cc1)(C4)C3)CC2
InChIInChI=1S/C42H45N3O7/c1-49-36-17-29-12-13-45(24-31(29)18-37(36)50-2)40(48)42-21-27-15-28(22-42)20-41(19-27,26-42)32-8-10-34(11-9-32)52-25-38(46)44-33-6-3-5-30(16-33)39(47)43-23-35-7-4-14-51-35/h3-11,14,16-18,27-28H,12-13,15,19-26H2,1-2H3,(H,43,47)(H,44,46)
InChIKeyTWDDMZFAIMEDHR-UHFFFAOYSA-N
XLogP6.67
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide (CID 45487550) is 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide is COc1cc2c(cc1OC)CN(C(=O)C13CC4CC(C1)CC(c1ccc(OCC(=O)Nc5cccc(C(=O)NCc6ccco6)c5)cc1)(C4)C3)CC2.
What is the InChIKey of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is TWDDMZFAIMEDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O7/c1-49-36-17-29-12-13-45(24-31(29)18-37(36)50-2)40(48)42-21-27-15-28(22-42)20-41(19-27,26-42)32-8-10-34(11-9-32)52-25-38(46)44-33-6-3-5-30(16-33)39(47)43-23-35-7-4-14-51-35/h3-11,14,16-18,27-28H,12-13,15,19-26H2,1-2H3,(H,43,47)(H,44,46).
What are the key properties of 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 703.84 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetyl]amino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 45487550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).