10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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

C36H36N4O6 — CID 46504387

IUPAC10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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
SMILESCCOc1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C36H36N4O6/c1-5-45-24-13-11-23(12-14-24)37-27-20-28(32-31-30(27)33(41)25-8-6-7-9-26(25)35(31)46-38-32)40-18-16-39(17-19-40)21-22-10-15-29(42-2)36(44-4)34(22)43-3/h6-15,20,37H,5,16-19,21H2,1-4H3
InChIKeyJYXDXTPFXRAHAB-UHFFFAOYSA-N
MW620.71 g/mol
LogP6.53
Rot. Bonds10

About 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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

10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 (PubChem CID 46504387) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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.

Molecular Properties

Compound Name10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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
PubChem CID46504387
Molecular FormulaC36H36N4O6
Molecular Weight620.71 g/mol
Exact Mass620.26
IUPAC Name10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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
SMILESCCOc1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C36H36N4O6/c1-5-45-24-13-11-23(12-14-24)37-27-20-28(32-31-30(27)33(41)25-8-6-7-9-26(25)35(31)46-38-32)40-18-16-39(17-19-40)21-22-10-15-29(42-2)36(44-4)34(22)43-3/h6-15,20,37H,5,16-19,21H2,1-4H3
InChIKeyJYXDXTPFXRAHAB-UHFFFAOYSA-N
XLogP6.53
TPSA98.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 with MolForge

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Related Compounds

methyl 4-[[8-oxo-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-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 46504393
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
10-(butylamino)-12-[4-(4-methoxyphenyl)piperazin-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 20868016
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 3665712
12-(4-ethylpiperazin-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 20868067
10-(4-fluoroanilino)-12-(4-pyrimidin-2-ylpiperazin-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 3647738
ethyl (3S)-1-[8-oxo-10-(3,4,5-trimethoxyanilino)-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-carboxylate
CID 98182793
12-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-10-(3-fluoroanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 46504400
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
10-[4-(dimethylamino)anilino]-12-[4-(4-fluorophenyl)piperazin-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 3640329
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-(ethylamino)-12-(4-methylpiperazin-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 20868119

Frequently Asked Questions

What is the IUPAC name of 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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?
The IUPAC name of 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 46504387) is 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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.
What is the SMILES notation for 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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?
The canonical SMILES for 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 is CCOc1ccc(Nc2cc(N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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?
The InChIKey is JYXDXTPFXRAHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-5-45-24-13-11-23(12-14-24)37-27-20-28(32-31-30(27)33(41)25-8-6-7-9-26(25)35(31)46-38-32)40-18-16-39(17-19-40)21-22-10-15-29(42-2)36(44-4)34(22)43-3/h6-15,20,37H,5,16-19,21H2,1-4H3.
What are the key properties of 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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?
10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 has a molecular weight of 620.71 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyanilino)-12-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-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 is sourced from PubChem (CID 46504387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).