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

C30H31N5O2 — CID 134149718

IUPAC12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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(c5ccccc5)CC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C30H31N5O2/c36-29-22-10-4-5-11-23(22)30-27-26(29)24(31-12-15-33-13-6-7-14-33)20-25(28(27)32-37-30)35-18-16-34(17-19-35)21-8-2-1-3-9-21/h1-5,8-11,20,31H,6-7,12-19H2
InChIKeyCFLCCLSHOUOYIN-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.87
Rot. Bonds6

About 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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 134149718) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID134149718
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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(c5ccccc5)CC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C30H31N5O2/c36-29-22-10-4-5-11-23(22)30-27-26(29)24(31-12-15-33-13-6-7-14-33)20-25(28(27)32-37-30)35-18-16-34(17-19-35)21-8-2-1-3-9-21/h1-5,8-11,20,31H,6-7,12-19H2
InChIKeyCFLCCLSHOUOYIN-UHFFFAOYSA-N
XLogP4.87
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.87
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 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 134149718) is 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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(c5ccccc5)CC4)cc(NCCN4CCCC4)c1c23.
What is the InChIKey of 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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 CFLCCLSHOUOYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c36-29-22-10-4-5-11-23(22)30-27-26(29)24(31-12-15-33-13-6-7-14-33)20-25(28(27)32-37-30)35-18-16-34(17-19-35)21-8-2-1-3-9-21/h1-5,8-11,20,31H,6-7,12-19H2.
What are the key properties of 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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 493.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylpiperazin-1-yl)-10-(2-pyrrolidin-1-ylethylamino)-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 134149718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).