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

C25H23N3O3 — CID 171785314

IUPAC10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Nc2cc(NCC(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H23N3O3/c1-14(2)13-26-20-12-19(27-15-8-10-16(30-3)11-9-15)21-22-23(20)28-31-25(22)18-7-5-4-6-17(18)24(21)29/h4-12,14,26-27H,13H2,1-3H3
InChIKeyMNZXWJNBKYYJHL-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.86
Rot. Bonds6

About 10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 171785314) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 Name10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID171785314
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Nc2cc(NCC(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C25H23N3O3/c1-14(2)13-26-20-12-19(27-15-8-10-16(30-3)11-9-15)21-22-23(20)28-31-25(22)18-7-5-4-6-17(18)24(21)29/h4-12,14,26-27H,13H2,1-3H3
InChIKeyMNZXWJNBKYYJHL-UHFFFAOYSA-N
XLogP5.86
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.86
H-Bond Donors ≤ 52
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 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 171785314) is 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is COc1ccc(Nc2cc(NCC(C)C)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 MNZXWJNBKYYJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-14(2)13-26-20-12-19(27-15-8-10-16(30-3)11-9-15)21-22-23(20)28-31-25(22)18-7-5-4-6-17(18)24(21)29/h4-12,14,26-27H,13H2,1-3H3.
What are the key properties of 10-(4-methoxyanilino)-12-(2-methylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 413.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyanilino)-12-(2-methylpropylamino)-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 171785314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).