4-[[12-(3-methylpiperidin-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]benzoate

C27H22N3O4- — CID 3281694

IUPAC4-[[12-(3-methylpiperidin-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]benzoate
SMILESCC1CCCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C27H23N3O4/c1-15-5-4-12-30(14-15)21-13-20(28-17-10-8-16(9-11-17)27(32)33)22-23-24(21)29-34-26(23)19-7-3-2-6-18(19)25(22)31/h2-3,6-11,13,15,28H,4-5,12,14H2,1H3,(H,32,33)/p-1
InChIKeySIAIFDRREMUXFO-UHFFFAOYSA-M
MW452.49 g/mol
LogP4.38
Rot. Bonds4

About 4-[[12-(3-methylpiperidin-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]benzoate

4-[[12-(3-methylpiperidin-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]benzoate (PubChem CID 3281694) has the molecular formula C27H22N3O4- and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[[12-(3-methylpiperidin-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]benzoate.

Molecular Properties

Compound Name4-[[12-(3-methylpiperidin-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]benzoate
PubChem CID3281694
Molecular FormulaC27H22N3O4-
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name4-[[12-(3-methylpiperidin-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]benzoate
SMILESCC1CCCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C27H23N3O4/c1-15-5-4-12-30(14-15)21-13-20(28-17-10-8-16(9-11-17)27(32)33)22-23-24(21)29-34-26(23)19-7-3-2-6-18(19)25(22)31/h2-3,6-11,13,15,28H,4-5,12,14H2,1H3,(H,32,33)/p-1
InChIKeySIAIFDRREMUXFO-UHFFFAOYSA-M
XLogP4.38
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[[12-(3,5-dimethylpiperidin-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 3676141
sodium 4-[[12-(4-cyclohexylpiperazin-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]benzoate
CID 85471029
4-[[12-[4-(4-fluorophenyl)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]benzoate
CID 3273502
methyl 4-[12-(3-methylpiperidin-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]benzoate
CID 71463116
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
(3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid
CID 146385444
methyl 4-[[12-(4-cyclohexylpiperazin-4-ium-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]benzoate
CID 3625539
10-(3-ethoxypropylamino)-12-(3-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868319
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
12-(4-methylpiperidin-1-yl)-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868068
12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 118282787
10-(4-ethoxyanilino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 4205678

Frequently Asked Questions

What is the IUPAC name of 4-[[12-(3-methylpiperidin-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]benzoate?
The IUPAC name of 4-[[12-(3-methylpiperidin-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]benzoate (CID 3281694) is 4-[[12-(3-methylpiperidin-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]benzoate.
What is the SMILES notation for 4-[[12-(3-methylpiperidin-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]benzoate?
The canonical SMILES for 4-[[12-(3-methylpiperidin-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]benzoate is CC1CCCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of 4-[[12-(3-methylpiperidin-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]benzoate?
The InChIKey is SIAIFDRREMUXFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23N3O4/c1-15-5-4-12-30(14-15)21-13-20(28-17-10-8-16(9-11-17)27(32)33)22-23-24(21)29-34-26(23)19-7-3-2-6-18(19)25(22)31/h2-3,6-11,13,15,28H,4-5,12,14H2,1H3,(H,32,33)/p-1.
What are the key properties of 4-[[12-(3-methylpiperidin-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]benzoate?
4-[[12-(3-methylpiperidin-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]benzoate has a molecular weight of 452.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[12-(3-methylpiperidin-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]benzoate is sourced from PubChem (CID 3281694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).