12-(4-methylpiperidin-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

C23H25N3O2 — CID 20868068

IUPAC12-(4-methylpiperidin-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
SMILESCC1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C23H25N3O2/c1-13(2)24-17-12-18(26-10-8-14(3)9-11-26)21-20-19(17)22(27)15-6-4-5-7-16(15)23(20)28-25-21/h4-7,12-14,24H,8-11H2,1-3H3
InChIKeyIEOQLYYEBHMZOO-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.10
Rot. Bonds3

About 12-(4-methylpiperidin-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-methylpiperidin-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 20868068) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 12-(4-methylpiperidin-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-methylpiperidin-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 CID20868068
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name12-(4-methylpiperidin-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
SMILESCC1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C23H25N3O2/c1-13(2)24-17-12-18(26-10-8-14(3)9-11-26)21-20-19(17)22(27)15-6-4-5-7-16(15)23(20)28-25-21/h4-7,12-14,24H,8-11H2,1-3H3
InChIKeyIEOQLYYEBHMZOO-UHFFFAOYSA-N
XLogP5.10
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylpiperidin-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-methylpiperidin-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 20868068) is 12-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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 CC1CCN(c2cc(NC(C)C)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 12-(4-methylpiperidin-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 IEOQLYYEBHMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-13(2)24-17-12-18(26-10-8-14(3)9-11-26)21-20-19(17)22(27)15-6-4-5-7-16(15)23(20)28-25-21/h4-7,12-14,24H,8-11H2,1-3H3.
What are the key properties of 12-(4-methylpiperidin-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-methylpiperidin-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 375.47 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methylpiperidin-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 20868068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).