(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C24H31N3O2 — CID 118720554

IUPAC(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(CCC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-24(2,18-6-4-3-5-7-18)25-23(28)21-20-15-17-14-19(17)22(20)27(26-21)11-8-16-9-12-29-13-10-16/h3-7,16-17,19H,8-15H2,1-2H3,(H,25,28)/t17-,19-/m1/s1
InChIKeyMDWRKLOCQKYAQI-IEBWSBKVSA-N
MW393.53 g/mol
LogP4.02
Rot. Bonds6

About (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 118720554) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID118720554
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(NC(=O)c1nn(CCC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIInChI=1S/C24H31N3O2/c1-24(2,18-6-4-3-5-7-18)25-23(28)21-20-15-17-14-19(17)22(20)27(26-21)11-8-16-9-12-29-13-10-16/h3-7,16-17,19H,8-15H2,1-2H3,(H,25,28)/t17-,19-/m1/s1
InChIKeyMDWRKLOCQKYAQI-IEBWSBKVSA-N
XLogP4.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 118720554) is (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(NC(=O)c1nn(CCC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1.
What is the InChIKey of (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is MDWRKLOCQKYAQI-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,18-6-4-3-5-7-18)25-23(28)21-20-15-17-14-19(17)22(20)27(26-21)11-8-16-9-12-29-13-10-16/h3-7,16-17,19H,8-15H2,1-2H3,(H,25,28)/t17-,19-/m1/s1.
What are the key properties of (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 393.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-[2-(oxan-4-yl)ethyl]-N-(2-phenylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 118720554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).