1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide

C29H42N2O2 — CID 171722498

IUPAC1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)C2
InChIInChI=1S/C29H42N2O2/c32-24(30-28-11-18-5-19(12-28)7-20(6-18)13-28)26-1-2-27(17-26,4-3-26)25(33)31-29-14-21-8-22(15-29)10-23(9-21)16-29/h18-23H,1-17H2,(H,30,32)(H,31,33)
InChIKeyMZUAQEGXACLSIT-UHFFFAOYSA-N
MW450.67 g/mol
LogP5.11
Rot. Bonds4

About 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide

1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide (PubChem CID 171722498) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
PubChem CID171722498
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)C2
InChIInChI=1S/C29H42N2O2/c32-24(30-28-11-18-5-19(12-28)7-20(6-18)13-28)26-1-2-27(17-26,4-3-26)25(33)31-29-14-21-8-22(15-29)10-23(9-21)16-29/h18-23H,1-17H2,(H,30,32)(H,31,33)
InChIKeyMZUAQEGXACLSIT-UHFFFAOYSA-N
XLogP5.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Octadecanamide, N,N'-(1,1-biadamantane-3,3'-diyl)bis-
CID 64310
N,N'-di-tert-butyl-1,3-adamantanedicarboxamide
CID 2888578
N-(1-adamantyl)(1-adamantyl)acetamide
CID 3906383
N,N'-bis(1-adamantyl)adamantane-1,3-diyldi-acetamide
CID 129747479
N,N'-(2,5-Dimethylhexane-2,5-diyl)di(tricyclo[3.3.1.1~3,7~]decane-1-carboxamide)
CID 335737
N,N'-di-1-adamantylpentanediamide
CID 2933517
N-(1-adamantyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 16259803
1-N,4-N-bis(1-adamantyl)cyclohexane-1,4-dicarboxamide
CID 4409731
3-(Cyclopentanecarbonylamino)adamantane-1-carboxamide
CID 68618504
3-(Cyclohexanecarbonylamino)adamantane-1-carboxamide
CID 68618568
N-(3,5-dimethyl-1-adamantyl)-3-methyladamantane-1-carboxamide
CID 171577249
N-(1-adamantyl)-3,5,7-trimethyladamantane-1-carboxamide
CID 171577250

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide (CID 171722498) is 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)C12CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)(CC1)C2.
What is the InChIKey of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide?
The InChIKey is MZUAQEGXACLSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c32-24(30-28-11-18-5-19(12-28)7-20(6-18)13-28)26-1-2-27(17-26,4-3-26)25(33)31-29-14-21-8-22(15-29)10-23(9-21)16-29/h18-23H,1-17H2,(H,30,32)(H,31,33).
What are the key properties of 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide?
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide has a molecular weight of 450.67 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(1-adamantyl)bicyclo[2.2.1]heptane-1,4-dicarboxamide is sourced from PubChem (CID 171722498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).