12-(4-pyrimidin-2-ylpiperazin-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

C28H29N7O2 — CID 134135896

IUPAC12-(4-pyrimidin-2-ylpiperazin-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(c5ncccn5)CC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C28H29N7O2/c36-26-19-6-1-2-7-20(19)27-24-23(26)21(29-10-13-33-11-3-4-12-33)18-22(25(24)32-37-27)34-14-16-35(17-15-34)28-30-8-5-9-31-28/h1-2,5-9,18,29H,3-4,10-17H2
InChIKeyWLRXRKPZVOEVMI-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.66
Rot. Bonds6

About 12-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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 134135896) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 12-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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 CID134135896
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name12-(4-pyrimidin-2-ylpiperazin-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(c5ncccn5)CC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C28H29N7O2/c36-26-19-6-1-2-7-20(19)27-24-23(26)21(29-10-13-33-11-3-4-12-33)18-22(25(24)32-37-27)34-14-16-35(17-15-34)28-30-8-5-9-31-28/h1-2,5-9,18,29H,3-4,10-17H2
InChIKeyWLRXRKPZVOEVMI-UHFFFAOYSA-N
XLogP3.66
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Analyze 12-(4-pyrimidin-2-ylpiperazin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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 134135896) is 12-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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(c5ncccn5)CC4)cc(NCCN4CCCC4)c1c23.
What is the InChIKey of 12-(4-pyrimidin-2-ylpiperazin-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 WLRXRKPZVOEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c36-26-19-6-1-2-7-20(19)27-24-23(26)21(29-10-13-33-11-3-4-12-33)18-22(25(24)32-37-27)34-14-16-35(17-15-34)28-30-8-5-9-31-28/h1-2,5-9,18,29H,3-4,10-17H2.
What are the key properties of 12-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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 495.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-pyrimidin-2-ylpiperazin-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 134135896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).