3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid

C23H26N2O6 — CID 168646329

IUPAC3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2N2CCC(C)CC2)C=CC=C1
InChIInChI=1S/C23H26N2O6/c1-15-9-12-24(13-10-15)18-8-7-16(21(26)27)14-19(18)25-11-5-4-6-17(22(28)30-2)20(25)23(29)31-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyQMPMJGQQIPIPGW-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.11
Rot. Bonds5

About 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid

3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid (PubChem CID 168646329) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
PubChem CID168646329
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2N2CCC(C)CC2)C=CC=C1
InChIInChI=1S/C23H26N2O6/c1-15-9-12-24(13-10-15)18-8-7-16(21(26)27)14-19(18)25-11-5-4-6-17(22(28)30-2)20(25)23(29)31-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyQMPMJGQQIPIPGW-UHFFFAOYSA-N
XLogP3.11
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid (CID 168646329) is 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(C(=O)O)ccc2N2CCC(C)CC2)C=CC=C1.
What is the InChIKey of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid?
The InChIKey is QMPMJGQQIPIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15-9-12-24(13-10-15)18-8-7-16(21(26)27)14-19(18)25-11-5-4-6-17(22(28)30-2)20(25)23(29)31-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,26,27).
What are the key properties of 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid?
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 168646329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).