12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C31H32N4O2 — CID 118282787

IUPAC12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C31H32N4O2/c1-20-11-13-21(14-12-20)32-25-19-26(35-17-15-34(16-18-35)22-7-3-2-4-8-22)29-28-27(25)30(36)23-9-5-6-10-24(23)31(28)37-33-29/h5-6,9-14,19,22,32H,2-4,7-8,15-18H2,1H3
InChIKeyXNZKRKNTRAHYMQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.55
Rot. Bonds4

About 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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 118282787) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID118282787
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C31H32N4O2/c1-20-11-13-21(14-12-20)32-25-19-26(35-17-15-34(16-18-35)22-7-3-2-4-8-22)29-28-27(25)30(36)23-9-5-6-10-24(23)31(28)37-33-29/h5-6,9-14,19,22,32H,2-4,7-8,15-18H2,1H3
InChIKeyXNZKRKNTRAHYMQ-UHFFFAOYSA-N
XLogP6.55
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.55
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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 118282787) is 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is Cc1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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 XNZKRKNTRAHYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-20-11-13-21(14-12-20)32-25-19-26(35-17-15-34(16-18-35)22-7-3-2-4-8-22)29-28-27(25)30(36)23-9-5-6-10-24(23)31(28)37-33-29/h5-6,9-14,19,22,32H,2-4,7-8,15-18H2,1H3.
What are the key properties of 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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 492.62 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-cyclohexylpiperazin-1-yl)-10-(4-methylanilino)-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 118282787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).