4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

About 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (PubChem CID 15997531) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.

Molecular Properties

Compound Name	4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
PubChem CID	15997531
Molecular Formula	C29H25N3O6
Molecular Weight	511.53 g/mol
Exact Mass	511.17
IUPAC Name	4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SMILES	CCOC(=O)C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChI	InChI=1S/C29H25N3O6/c1-2-37-29(36)17-11-13-32(14-12-17)22-15-21(30-18-9-7-16(8-10-18)28(34)35)23-24-25(22)31-38-27(24)20-6-4-3-5-19(20)26(23)33/h3-10,15,17,30H,2,11-14H2,1H3,(H,34,35)
InChIKey	VWXRUZKKHXLMPE-UHFFFAOYSA-N
XLogP	5.26
TPSA	121.97 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?

The IUPAC name of 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (CID 15997531) is 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?

The canonical SMILES for 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is CCOC(=O)C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1.

What is the InChIKey of 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?

The InChIKey is VWXRUZKKHXLMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-2-37-29(36)17-11-13-32(14-12-17)22-15-21(30-18-9-7-16(8-10-18)28(34)35)23-24-25(22)31-38-27(24)20-6-4-3-5-19(20)26(23)33/h3-10,15,17,30H,2,11-14H2,1H3,(H,34,35).

What are the key properties of 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?

4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid has a molecular weight of 511.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12-(4-ethoxycarbonylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is sourced from PubChem (CID 15997531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).