12-(4-methylpiperidin-1-yl)-10-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

C25H27N3O2 — CID 20868008

IUPAC12-(4-methylpiperidin-1-yl)-10-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
SMILESCC1CCN(c2cc(N3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C25H27N3O2/c1-16-9-13-28(14-10-16)20-15-19(27-11-5-2-6-12-27)21-22-23(20)26-30-25(22)18-8-4-3-7-17(18)24(21)29/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyQUAZAMGIZICPQZ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.27
Rot. Bonds2

About 12-(4-methylpiperidin-1-yl)-10-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

12-(4-methylpiperidin-1-yl)-10-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 (PubChem CID 20868008) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 12-(4-methylpiperidin-1-yl)-10-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.

Molecular Properties

Compound Name12-(4-methylpiperidin-1-yl)-10-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
PubChem CID20868008
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name12-(4-methylpiperidin-1-yl)-10-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
SMILESCC1CCN(c2cc(N3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C25H27N3O2/c1-16-9-13-28(14-10-16)20-15-19(27-11-5-2-6-12-27)21-22-23(20)26-30-25(22)18-8-4-3-7-17(18)24(21)29/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3
InChIKeyQUAZAMGIZICPQZ-UHFFFAOYSA-N
XLogP5.27
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-(4-methylpiperidin-1-yl)-10-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methylpiperidin-1-yl)-10-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?
The IUPAC name of 12-(4-methylpiperidin-1-yl)-10-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 20868008) is 12-(4-methylpiperidin-1-yl)-10-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.
What is the SMILES notation for 12-(4-methylpiperidin-1-yl)-10-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?
The canonical SMILES for 12-(4-methylpiperidin-1-yl)-10-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 is CC1CCN(c2cc(N3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 12-(4-methylpiperidin-1-yl)-10-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?
The InChIKey is QUAZAMGIZICPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-9-13-28(14-10-16)20-15-19(27-11-5-2-6-12-27)21-22-23(20)26-30-25(22)18-8-4-3-7-17(18)24(21)29/h3-4,7-8,15-16H,2,5-6,9-14H2,1H3.
What are the key properties of 12-(4-methylpiperidin-1-yl)-10-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?
12-(4-methylpiperidin-1-yl)-10-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 has a molecular weight of 401.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylpiperidin-1-yl)-10-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 is sourced from PubChem (CID 20868008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).