1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide

C28H34N2O6 — CID 2964586

IUPAC1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
SMILESCOc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)c(OC)c2)(C4)C3)cc1OC
InChIInChI=1S/C28H34N2O6/c1-33-21-7-5-19(10-23(21)35-3)29-25(31)27-12-17-9-18(13-27)15-28(14-17,16-27)26(32)30-20-6-8-22(34-2)24(11-20)36-4/h5-8,10-11,17-18H,9,12-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyWHAMBKMOKFPCIX-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.88
Rot. Bonds8

About 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide

1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide (PubChem CID 2964586) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
PubChem CID2964586
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
SMILESCOc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)c(OC)c2)(C4)C3)cc1OC
InChIInChI=1S/C28H34N2O6/c1-33-21-7-5-19(10-23(21)35-3)29-25(31)27-12-17-9-18(13-27)15-28(14-17,16-27)26(32)30-20-6-8-22(34-2)24(11-20)36-4/h5-8,10-11,17-18H,9,12-16H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyWHAMBKMOKFPCIX-UHFFFAOYSA-N
XLogP4.88
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]adamantane-1-carboxamide
CID 33126209
(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
CID 9109144
1-[(3,4-dimethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 55034788
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
N-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]adamantane-1-carboxamide
CID 16762834
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5R,7R)-3-acetamidoadamantane-1-carboxylate
CID 98365562
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
N-(3-hydroxy-4,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 4018470
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide (CID 2964586) is 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide is COc1ccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2ccc(OC)c(OC)c2)(C4)C3)cc1OC.
What is the InChIKey of 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide?
The InChIKey is WHAMBKMOKFPCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-33-21-7-5-19(10-23(21)35-3)29-25(31)27-12-17-9-18(13-27)15-28(14-17,16-27)26(32)30-20-6-8-22(34-2)24(11-20)36-4/h5-8,10-11,17-18H,9,12-16H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide?
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide has a molecular weight of 494.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide is sourced from PubChem (CID 2964586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).