6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C29H31N5O4 — CID 15999671

IUPAC6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C29H31N5O4/c1-3-37-24-11-7-10-22-23-19-29(2,38-26(22)24)34(28(36)31-23)21-9-6-8-20(18-21)27(35)33-16-14-32(15-17-33)25-12-4-5-13-30-25/h4-13,18,23H,3,14-17,19H2,1-2H3,(H,31,36)
InChIKeyPREJHZXPRMKYAW-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.21
Rot. Bonds5

About 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 15999671) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID15999671
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C29H31N5O4/c1-3-37-24-11-7-10-22-23-19-29(2,38-26(22)24)34(28(36)31-23)21-9-6-8-20(18-21)27(35)33-16-14-32(15-17-33)25-12-4-5-13-30-25/h4-13,18,23H,3,14-17,19H2,1-2H3,(H,31,36)
InChIKeyPREJHZXPRMKYAW-UHFFFAOYSA-N
XLogP4.21
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 15999671) is 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is PREJHZXPRMKYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-3-37-24-11-7-10-22-23-19-29(2,38-26(22)24)34(28(36)31-23)21-9-6-8-20(18-21)27(35)33-16-14-32(15-17-33)25-12-4-5-13-30-25/h4-13,18,23H,3,14-17,19H2,1-2H3,(H,31,36).
What are the key properties of 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 513.60 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-9-methyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 15999671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).