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

C23H26N4O2 — CID 20868067

IUPAC12-(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
SMILESCCN1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C23H26N4O2/c1-4-26-9-11-27(12-10-26)18-13-17(24-14(2)3)19-20-21(18)25-29-23(20)16-8-6-5-7-15(16)22(19)28/h5-8,13-14,24H,4,9-12H2,1-3H3
InChIKeyLMQACHNCFWPXBZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.00
Rot. Bonds4

About 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

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 (PubChem CID 20868067) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-(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
PubChem CID20868067
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name12-(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
SMILESCCN1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C23H26N4O2/c1-4-26-9-11-27(12-10-26)18-13-17(24-14(2)3)19-20-21(18)25-29-23(20)16-8-6-5-7-15(16)22(19)28/h5-8,13-14,24H,4,9-12H2,1-3H3
InChIKeyLMQACHNCFWPXBZ-UHFFFAOYSA-N
XLogP4.00
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 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?
The InChIKey is LMQACHNCFWPXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-4-26-9-11-27(12-10-26)18-13-17(24-14(2)3)19-20-21(18)25-29-23(20)16-8-6-5-7-15(16)22(19)28/h5-8,13-14,24H,4,9-12H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 390.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20868067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).