1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

C30H38ClN5O4 — CID 146597823

About 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone

1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (PubChem CID 146597823) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• PubChem CID: 146597823
• Molecular Formula: C30H38ClN5O4
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.26
• IUPAC Name: 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone
• SMILES: Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCC(OCCO)CC3)c3c2C[C@H]2C[C@@H]32)C2(CC2)C1
• InChI: InChI=1S/C30H38ClN5O4/c1-19-23(31)3-2-4-24(19)34-11-12-35(30(18-34)7-8-30)26(38)17-36-25-16-20-15-22(20)27(25)28(32-36)29(39)33-9-5-21(6-10-33)40-14-13-37/h2-4,20-22,37H,5-18H2,1H3/t20-,22-/m1/s1
• InChIKey: ONOSIMZMAXGBLS-IFMALSPDSA-N
• XLogP: 3.00
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone (CID 146597823) is 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-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-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone?

The canonical SMILES for 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is Cc1c(Cl)cccc1N1CCN(C(=O)Cn2nc(C(=O)N3CCC(OCCO)CC3)c3c2C[C@H]2C[C@@H]32)C2(CC2)C1.

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

The InChIKey is ONOSIMZMAXGBLS-IFMALSPDSA-N. The full InChI is InChI=1S/C30H38ClN5O4/c1-19-23(31)3-2-4-24(19)34-11-12-35(30(18-34)7-8-30)26(38)17-36-25-16-20-15-22(20)27(25)28(32-36)29(39)33-9-5-21(6-10-33)40-14-13-37/h2-4,20-22,37H,5-18H2,1H3/t20-,22-/m1/s1.

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

1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone has a molecular weight of 568.12 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3-chloro-2-methylphenyl)-4,7-diazaspiro[2.5]octan-4-yl]-2-[(2R,4R)-9-[4-(2-hydroxyethoxy)piperidine-1-carbonyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanone is sourced from PubChem (CID 146597823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).