12-piperidin-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

C25H28N4O2 — CID 20867958

IUPAC12-piperidin-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(N4CCCCC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C25H28N4O2/c30-24-17-8-2-3-9-18(17)25-22-21(24)19(26-10-15-28-11-6-7-12-28)16-20(23(22)27-31-25)29-13-4-1-5-14-29/h2-3,8-9,16,26H,1,4-7,10-15H2
InChIKeyMMSYVEFXRAMWBA-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.54
Rot. Bonds5

About 12-piperidin-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-piperidin-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 20867958) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 12-piperidin-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-piperidin-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 CID20867958
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name12-piperidin-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(N4CCCCC4)cc(NCCN4CCCC4)c1c23
InChIInChI=1S/C25H28N4O2/c30-24-17-8-2-3-9-18(17)25-22-21(24)19(26-10-15-28-11-6-7-12-28)16-20(23(22)27-31-25)29-13-4-1-5-14-29/h2-3,8-9,16,26H,1,4-7,10-15H2
InChIKeyMMSYVEFXRAMWBA-UHFFFAOYSA-N
XLogP4.54
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.54
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-piperidin-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-piperidin-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 20867958) is 12-piperidin-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-piperidin-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-piperidin-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(N4CCCCC4)cc(NCCN4CCCC4)c1c23.
What is the InChIKey of 12-piperidin-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 MMSYVEFXRAMWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-24-17-8-2-3-9-18(17)25-22-21(24)19(26-10-15-28-11-6-7-12-28)16-20(23(22)27-31-25)29-13-4-1-5-14-29/h2-3,8-9,16,26H,1,4-7,10-15H2.
What are the key properties of 12-piperidin-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-piperidin-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 416.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-piperidin-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 20867958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).