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

C22H21N3O3 — CID 20868092

IUPAC12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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)Nc1cc(N2CCC(=O)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C22H21N3O3/c1-12(2)23-16-11-17(25-9-7-13(26)8-10-25)20-19-18(16)21(27)14-5-3-4-6-15(14)22(19)28-24-20/h3-6,11-12,23H,7-10H2,1-2H3
InChIKeyPWUXYEYIDYVGMD-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.03
Rot. Bonds3

About 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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 20868092) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID20868092
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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)Nc1cc(N2CCC(=O)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C22H21N3O3/c1-12(2)23-16-11-17(25-9-7-13(26)8-10-25)20-19-18(16)21(27)14-5-3-4-6-15(14)22(19)28-24-20/h3-6,11-12,23H,7-10H2,1-2H3
InChIKeyPWUXYEYIDYVGMD-UHFFFAOYSA-N
XLogP4.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.03
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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868092) is 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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)Nc1cc(N2CCC(=O)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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 PWUXYEYIDYVGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-12(2)23-16-11-17(25-9-7-13(26)8-10-25)20-19-18(16)21(27)14-5-3-4-6-15(14)22(19)28-24-20/h3-6,11-12,23H,7-10H2,1-2H3.
What are the key properties of 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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 375.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-oxopiperidin-1-yl)-10-(propan-2-ylamino)-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 20868092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).