10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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

C29H36N4O2 — CID 20867964

IUPAC10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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
SMILESCC1CC(C)CN(c2cc(NCCN3CCCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C29H36N4O2/c1-19-15-20(2)18-33(17-19)24-16-23(30-11-14-32-12-7-3-4-8-13-32)25-26-27(24)31-35-29(26)22-10-6-5-9-21(22)28(25)34/h5-6,9-10,16,19-20,30H,3-4,7-8,11-15,17-18H2,1-2H3
InChIKeyQCUXZKAPDFXETN-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.81
Rot. Bonds5

About 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 20867964) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 CID20867964
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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
SMILESCC1CC(C)CN(c2cc(NCCN3CCCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C29H36N4O2/c1-19-15-20(2)18-33(17-19)24-16-23(30-11-14-32-12-7-3-4-8-13-32)25-26-27(24)31-35-29(26)22-10-6-5-9-21(22)28(25)34/h5-6,9-10,16,19-20,30H,3-4,7-8,11-15,17-18H2,1-2H3
InChIKeyQCUXZKAPDFXETN-UHFFFAOYSA-N
XLogP5.81
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.81
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 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 20867964) is 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 CC1CC(C)CN(c2cc(NCCN3CCCCCC3)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 QCUXZKAPDFXETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-19-15-20(2)18-33(17-19)24-16-23(30-11-14-32-12-7-3-4-8-13-32)25-26-27(24)31-35-29(26)22-10-6-5-9-21(22)28(25)34/h5-6,9-10,16,19-20,30H,3-4,7-8,11-15,17-18H2,1-2H3.
What are the key properties of 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 472.63 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-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 20867964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).