10-(cyclohexylamino)-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

C29H29N5O2 — CID 20868046

IUPAC10-(cyclohexylamino)-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
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(c5ccccn5)CC4)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C29H29N5O2/c35-28-20-10-4-5-11-21(20)29-26-25(28)22(31-19-8-2-1-3-9-19)18-23(27(26)32-36-29)33-14-16-34(17-15-33)24-12-6-7-13-30-24/h4-7,10-13,18-19,31H,1-3,8-9,14-17H2
InChIKeyWYANZPLOZDJOOJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.51
Rot. Bonds4

About 10-(cyclohexylamino)-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-(cyclohexylamino)-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 20868046) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 10-(cyclohexylamino)-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-(cyclohexylamino)-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 CID20868046
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name10-(cyclohexylamino)-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
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(c5ccccn5)CC4)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C29H29N5O2/c35-28-20-10-4-5-11-21(20)29-26-25(28)22(31-19-8-2-1-3-9-19)18-23(27(26)32-36-29)33-14-16-34(17-15-33)24-12-6-7-13-30-24/h4-7,10-13,18-19,31H,1-3,8-9,14-17H2
InChIKeyWYANZPLOZDJOOJ-UHFFFAOYSA-N
XLogP5.51
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(cyclohexylamino)-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-(cyclohexylamino)-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 20868046) is 10-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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 O=C1c2ccccc2-c2onc3c(N4CCN(c5ccccn5)CC4)cc(NC4CCCCC4)c1c23.
What is the InChIKey of 10-(cyclohexylamino)-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 WYANZPLOZDJOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-28-20-10-4-5-11-21(20)29-26-25(28)22(31-19-8-2-1-3-9-19)18-23(27(26)32-36-29)33-14-16-34(17-15-33)24-12-6-7-13-30-24/h4-7,10-13,18-19,31H,1-3,8-9,14-17H2.
What are the key properties of 10-(cyclohexylamino)-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-(cyclohexylamino)-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 479.58 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclohexylamino)-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 20868046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).