12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one

C32H29N5O5 — CID 3634006

IUPAC12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one
SMILESCOc1cc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC
InChIInChI=1S/C32H29N5O5/c1-39-24-16-19(17-25(40-2)32(24)41-3)34-22-18-23(36-12-14-37(15-13-36)26-10-6-7-11-33-26)29-28-27(22)30(38)20-8-4-5-9-21(20)31(28)42-35-29/h4-11,16-18,34H,12-15H2,1-3H3
InChIKeyBIVGAQIOSAGXSA-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.53
Rot. Bonds7

About 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one

12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one (PubChem CID 3634006) has the molecular formula C32H29N5O5 and a molecular weight of 563.61 g/mol. Its IUPAC name is 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one.

Molecular Properties

Compound Name12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one
PubChem CID3634006
Molecular FormulaC32H29N5O5
Molecular Weight563.61 g/mol
Exact Mass563.22
IUPAC Name12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one
SMILESCOc1cc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC
InChIInChI=1S/C32H29N5O5/c1-39-24-16-19(17-25(40-2)32(24)41-3)34-22-18-23(36-12-14-37(15-13-36)26-10-6-7-11-33-26)29-28-27(22)30(38)20-8-4-5-9-21(20)31(28)42-35-29/h4-11,16-18,34H,12-15H2,1-3H3
InChIKeyBIVGAQIOSAGXSA-UHFFFAOYSA-N
XLogP5.53
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one?
The IUPAC name of 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one (CID 3634006) is 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one.
What is the SMILES notation for 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one?
The canonical SMILES for 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one is COc1cc(Nc2cc(N3CCN(c4ccccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC.
What is the InChIKey of 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one?
The InChIKey is BIVGAQIOSAGXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O5/c1-39-24-16-19(17-25(40-2)32(24)41-3)34-22-18-23(36-12-14-37(15-13-36)26-10-6-7-11-33-26)29-28-27(22)30(38)20-8-4-5-9-21(20)31(28)42-35-29/h4-11,16-18,34H,12-15H2,1-3H3.
What are the key properties of 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one?
12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one has a molecular weight of 563.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pyridin-2-ylpiperazin-1-yl)-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-8-one is sourced from PubChem (CID 3634006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).