(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one

C25H31NO4 — CID 145473737

IUPAC(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one
SMILESCCCC(C)(C)C1OC/C=C\c2cc(cc(OC)c2)COc2ccccc2NC1=O
InChIInChI=1S/C25H31NO4/c1-5-12-25(2,3)23-24(27)26-21-10-6-7-11-22(21)30-17-19-14-18(9-8-13-29-23)15-20(16-19)28-4/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,26,27)/b9-8-
InChIKeyQXOREUIOCZAJRZ-HJWRWDBZSA-N
MW409.53 g/mol
LogP5.45
Rot. Bonds4

About (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one

(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one (PubChem CID 145473737) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one.

Molecular Properties

Compound Name(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one
PubChem CID145473737
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one
SMILESCCCC(C)(C)C1OC/C=C\c2cc(cc(OC)c2)COc2ccccc2NC1=O
InChIInChI=1S/C25H31NO4/c1-5-12-25(2,3)23-24(27)26-21-10-6-7-11-22(21)30-17-19-14-18(9-8-13-29-23)15-20(16-19)28-4/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,26,27)/b9-8-
InChIKeyQXOREUIOCZAJRZ-HJWRWDBZSA-N
XLogP5.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one?
The IUPAC name of (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one (CID 145473737) is (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one.
What is the SMILES notation for (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one?
The canonical SMILES for (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one is CCCC(C)(C)C1OC/C=C\c2cc(cc(OC)c2)COc2ccccc2NC1=O.
What is the InChIKey of (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one?
The InChIKey is QXOREUIOCZAJRZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-12-25(2,3)23-24(27)26-21-10-6-7-11-22(21)30-17-19-14-18(9-8-13-29-23)15-20(16-19)28-4/h6-11,14-16,23H,5,12-13,17H2,1-4H3,(H,26,27)/b9-8-.
What are the key properties of (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one?
(15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one has a molecular weight of 409.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z)-19-methoxy-12-(2-methylpentan-2-yl)-3,13-dioxa-10-azatricyclo[15.3.1.04,9]henicosa-1(21),4,6,8,15,17,19-heptaen-11-one is sourced from PubChem (CID 145473737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).