(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C26H34N4O3 — CID 110153206

IUPAC(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCc1nn(C)cc1CCC(=O)N1CCC[C@@H]2[C@H]1C/C=C/Cc1ccccc1OCC(=O)N2C
InChIInChI=1S/C26H34N4O3/c1-19-21(17-28(2)27-19)14-15-25(31)30-16-8-12-22-23(30)11-6-4-9-20-10-5-7-13-24(20)33-18-26(32)29(22)3/h4-7,10,13,17,22-23H,8-9,11-12,14-16,18H2,1-3H3/b6-4+/t22-,23-/m1/s1
InChIKeyRKSWOIFBHYRJSV-UOKXHJNXSA-N
MW450.58 g/mol
LogP3.06
Rot. Bonds3

About (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 110153206) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID110153206
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCc1nn(C)cc1CCC(=O)N1CCC[C@@H]2[C@H]1C/C=C/Cc1ccccc1OCC(=O)N2C
InChIInChI=1S/C26H34N4O3/c1-19-21(17-28(2)27-19)14-15-25(31)30-16-8-12-22-23(30)11-6-4-9-20-10-5-7-13-24(20)33-18-26(32)29(22)3/h4-7,10,13,17,22-23H,8-9,11-12,14-16,18H2,1-3H3/b6-4+/t22-,23-/m1/s1
InChIKeyRKSWOIFBHYRJSV-UOKXHJNXSA-N
XLogP3.06
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-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 (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 110153206) is (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is Cc1nn(C)cc1CCC(=O)N1CCC[C@@H]2[C@H]1C/C=C/Cc1ccccc1OCC(=O)N2C.
What is the InChIKey of (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is RKSWOIFBHYRJSV-UOKXHJNXSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19-21(17-28(2)27-19)14-15-25(31)30-16-8-12-22-23(30)11-6-4-9-20-10-5-7-13-24(20)33-18-26(32)29(22)3/h4-7,10,13,17,22-23H,8-9,11-12,14-16,18H2,1-3H3/b6-4+/t22-,23-/m1/s1.
What are the key properties of (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 450.58 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R,13E)-10-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 110153206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).