(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H38N4O3 — CID 164626178

IUPAC(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
InChIInChI=1S/C29H38N4O3/c1-21(34)31-10-8-25(9-11-31)32-17-22-16-24(20-32)28-7-6-27(29(35)33(28)18-22)26-5-3-2-4-23(26)19-30-12-14-36-15-13-30/h2-7,22,24-25H,8-20H2,1H3/t22-,24+/m1/s1
InChIKeyWLGRGOGJTIXJGZ-VWNXMTODSA-N
MW490.65 g/mol
LogP2.78
Rot. Bonds4

About (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 164626178) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID164626178
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1
InChIInChI=1S/C29H38N4O3/c1-21(34)31-10-8-25(9-11-31)32-17-22-16-24(20-32)28-7-6-27(29(35)33(28)18-22)26-5-3-2-4-23(26)19-30-12-14-36-15-13-30/h2-7,22,24-25H,8-20H2,1H3/t22-,24+/m1/s1
InChIKeyWLGRGOGJTIXJGZ-VWNXMTODSA-N
XLogP2.78
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 164626178) is (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1CCC(N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccccc4CN4CCOCC4)c(=O)n2C3)CC1.
What is the InChIKey of (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WLGRGOGJTIXJGZ-VWNXMTODSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-21(34)31-10-8-25(9-11-31)32-17-22-16-24(20-32)28-7-6-27(29(35)33(28)18-22)26-5-3-2-4-23(26)19-30-12-14-36-15-13-30/h2-7,22,24-25H,8-20H2,1H3/t22-,24+/m1/s1.
What are the key properties of (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 490.65 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(1-acetylpiperidin-4-yl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 164626178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).