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

C33H36N4O3 — CID 118282789

IUPAC12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)(O)c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C33H36N4O3/c1-33(2,39)21-12-14-22(15-13-21)34-26-20-27(37-18-16-36(17-19-37)23-8-4-3-5-9-23)30-29-28(26)31(38)24-10-6-7-11-25(24)32(29)40-35-30/h6-7,10-15,20,23,34,39H,3-5,8-9,16-19H2,1-2H3
InChIKeyDMLMKDWRDYNREA-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.46
Rot. Bonds5

About 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-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 118282789) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID118282789
Molecular FormulaC33H36N4O3
Molecular Weight536.68 g/mol
Exact Mass536.28
IUPAC Name12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCC(C)(O)c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C33H36N4O3/c1-33(2,39)21-12-14-22(15-13-21)34-26-20-27(37-18-16-36(17-19-37)23-8-4-3-5-9-23)30-29-28(26)31(38)24-10-6-7-11-25(24)32(29)40-35-30/h6-7,10-15,20,23,34,39H,3-5,8-9,16-19H2,1-2H3
InChIKeyDMLMKDWRDYNREA-UHFFFAOYSA-N
XLogP6.46
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.46
H-Bond Donors ≤ 52
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 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 118282789) is 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is CC(C)(O)c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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 DMLMKDWRDYNREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-33(2,39)21-12-14-22(15-13-21)34-26-20-27(37-18-16-36(17-19-37)23-8-4-3-5-9-23)30-29-28(26)31(38)24-10-6-7-11-25(24)32(29)40-35-30/h6-7,10-15,20,23,34,39H,3-5,8-9,16-19H2,1-2H3.
What are the key properties of 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-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 536.68 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-cyclohexylpiperazin-1-yl)-10-[4-(2-hydroxypropan-2-yl)anilino]-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 118282789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).