1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C29H37N5O4 — CID 166573047

About 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 166573047) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• PubChem CID: 166573047
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• SMILES: Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCO[C@@H](CO)C4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C
• InChI: InChI=1S/C29H37N5O4/c1-18-4-3-5-23(19(18)2)32-8-9-33(29(17-32)6-7-29)25(36)15-34-24-13-20-12-22(20)26(24)27(30-34)28(37)31-10-11-38-21(14-31)16-35/h3-5,20-22,35H,6-17H2,1-2H3/t20-,21-,22-/m1/s1
• InChIKey: HJJGLMLCBFQDLF-YPAWHYETSA-N
• XLogP: 1.87
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The IUPAC name of 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 166573047) is 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

What is the SMILES notation for 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The canonical SMILES for 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCO[C@@H](CO)C4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C.

What is the InChIKey of 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The InChIKey is HJJGLMLCBFQDLF-YPAWHYETSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-18-4-3-5-23(19(18)2)32-8-9-33(29(17-32)6-7-29)25(36)15-34-24-13-20-12-22(20)26(24)27(30-34)28(37)31-10-11-38-21(14-31)16-35/h3-5,20-22,35H,6-17H2,1-2H3/t20-,21-,22-/m1/s1.

What are the key properties of 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 519.65 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(2,3-dimethylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[(2R)-2-(hydroxymethyl)morpholine-4-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 166573047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).