4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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

C31H31N5O4 — CID 58538907

IUPAC4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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
SMILESCN1CCC(N2CCN(c3cc(Nc4ccc(C(=O)O)cc4)c4c5c(onc35)-c3ccccc3C4=O)CC2)CC1
InChIInChI=1S/C31H31N5O4/c1-34-12-10-21(11-13-34)35-14-16-36(17-15-35)25-18-24(32-20-8-6-19(7-9-20)31(38)39)26-27-28(25)33-40-30(27)23-5-3-2-4-22(23)29(26)37/h2-9,18,21,32H,10-17H2,1H3,(H,38,39)
InChIKeyJSTINVLFYWCNRF-UHFFFAOYSA-N
MW537.62 g/mol
LogP4.70
Rot. Bonds5

About 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 58538907) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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 Name4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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 CID58538907
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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
SMILESCN1CCC(N2CCN(c3cc(Nc4ccc(C(=O)O)cc4)c4c5c(onc35)-c3ccccc3C4=O)CC2)CC1
InChIInChI=1S/C31H31N5O4/c1-34-12-10-21(11-13-34)35-14-16-36(17-15-35)25-18-24(32-20-8-6-19(7-9-20)31(38)39)26-27-28(25)33-40-30(27)23-5-3-2-4-22(23)29(26)37/h2-9,18,21,32H,10-17H2,1H3,(H,38,39)
InChIKeyJSTINVLFYWCNRF-UHFFFAOYSA-N
XLogP4.70
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 58538907) is 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 CN1CCC(N2CCN(c3cc(Nc4ccc(C(=O)O)cc4)c4c5c(onc35)-c3ccccc3C4=O)CC2)CC1.
What is the InChIKey of 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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 JSTINVLFYWCNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-34-12-10-21(11-13-34)35-14-16-36(17-15-35)25-18-24(32-20-8-6-19(7-9-20)31(38)39)26-27-28(25)33-40-30(27)23-5-3-2-4-22(23)29(26)37/h2-9,18,21,32H,10-17H2,1H3,(H,38,39).
What are the key properties of 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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-(1-methylpiperidin-4-yl)piperazin-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 537.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-[4-(1-methylpiperidin-4-yl)piperazin-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 58538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).