10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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

C28H30N6O2 — CID 20868295

IUPAC10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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
SMILESCN(C)CCCNc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C28H30N6O2/c1-32(2)13-7-12-29-21-18-22(33-14-16-34(17-15-33)23-10-5-6-11-30-23)26-25-24(21)27(35)19-8-3-4-9-20(19)28(25)36-31-26/h3-6,8-11,18,29H,7,12-17H2,1-2H3
InChIKeyDKQPSLLARRMJEQ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.12
Rot. Bonds7

About 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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

10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 (PubChem CID 20868295) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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.

Molecular Properties

Compound Name10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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
PubChem CID20868295
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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
SMILESCN(C)CCCNc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C28H30N6O2/c1-32(2)13-7-12-29-21-18-22(33-14-16-34(17-15-33)23-10-5-6-11-30-23)26-25-24(21)27(35)19-8-3-4-9-20(19)28(25)36-31-26/h3-6,8-11,18,29H,7,12-17H2,1-2H3
InChIKeyDKQPSLLARRMJEQ-UHFFFAOYSA-N
XLogP4.12
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Piperidyl)-5-[[2-(1-pyrrolidinyl)ethyl]amino]-6H-anthra[1,9-cd]isoxazol-6-one
CID 20867958
5-(Butylamino)-3-(4-cyclohexylpiperazino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009232
10-(3-Imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 663844
3-(4-Cyclohexylpiperazino)-5-{[3-(dimethylamino)propyl]amino}-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009259
3-(4-Cyclohexylpiperazino)-5-(isopropylamino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009250
3-(4-Methylpiperazino)-5-{[2-(1-pyrrolidinyl)ethyl]amino}-6H-anthra[1,9-CD]isoxazol-6-one
CID 20867934
5-{[2-(Dimethylamino)ethyl]amino}-3-piperidino-6H-anthra[1,9-CD]isoxazol-6-one
CID 20867956
3-(dimethylamino)-5-{[2-(dimethylamino)ethyl]amino}-6H-anthra[1,9-cd]isoxazol-6-one
CID 20867975
10-[2-(Dimethylamino)ethylamino]-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 134140514
12-(4-Phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134149718
3-(4-Cyclohexylpiperazino)-5-(ethylamino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 16009256
5-(Ethylamino)-3-(4-propylpiperazino)-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868133

Frequently Asked Questions

What is the IUPAC name of 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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?
The IUPAC name of 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 20868295) is 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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.
What is the SMILES notation for 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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?
The canonical SMILES for 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 is CN(C)CCCNc1cc(N2CCN(c3ccccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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?
The InChIKey is DKQPSLLARRMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-32(2)13-7-12-29-21-18-22(33-14-16-34(17-15-33)23-10-5-6-11-30-23)26-25-24(21)27(35)19-8-3-4-9-20(19)28(25)36-31-26/h3-6,8-11,18,29H,7,12-17H2,1-2H3.
What are the key properties of 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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?
10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 has a molecular weight of 482.59 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dimethylamino)propylamino]-12-(4-pyridin-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 is sourced from PubChem (CID 20868295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).