1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid

C23H26N2O3 — CID 141278623

IUPAC1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)N2C(=O)O
InChIInChI=1S/C23H26N2O3/c1-15-7-6-8-16(2)19(15)21(26)24-20(17-9-4-3-5-10-17)23-13-11-18(12-14-23)25(23)22(27)28/h3-10,18,20H,11-14H2,1-2H3,(H,24,26)(H,27,28)/t18?,20-,23?/m1/s1
InChIKeyBDPDPMDIVDQCKT-WRSRUZKNSA-N
MW378.47 g/mol
LogP4.45
Rot. Bonds4

About 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid

1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid (PubChem CID 141278623) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid.

Molecular Properties

Compound Name1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
PubChem CID141278623
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
SMILESCc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)N2C(=O)O
InChIInChI=1S/C23H26N2O3/c1-15-7-6-8-16(2)19(15)21(26)24-20(17-9-4-3-5-10-17)23-13-11-18(12-14-23)25(23)22(27)28/h3-10,18,20H,11-14H2,1-2H3,(H,24,26)(H,27,28)/t18?,20-,23?/m1/s1
InChIKeyBDPDPMDIVDQCKT-WRSRUZKNSA-N
XLogP4.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The IUPAC name of 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid (CID 141278623) is 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid.
What is the SMILES notation for 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The canonical SMILES for 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid is Cc1cccc(C)c1C(=O)N[C@H](c1ccccc1)C12CCC(CC1)N2C(=O)O.
What is the InChIKey of 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
The InChIKey is BDPDPMDIVDQCKT-WRSRUZKNSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-15-7-6-8-16(2)19(15)21(26)24-20(17-9-4-3-5-10-17)23-13-11-18(12-14-23)25(23)22(27)28/h3-10,18,20H,11-14H2,1-2H3,(H,24,26)(H,27,28)/t18?,20-,23?/m1/s1.
What are the key properties of 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid?
1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[(2,6-dimethylbenzoyl)amino]-phenylmethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid is sourced from PubChem (CID 141278623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).