1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one

C29H38ClN5O2 — CID 163415606

About 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one

1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one (PubChem CID 163415606) has the molecular formula C29H38ClN5O2 and a molecular weight of 524.11 g/mol. Its IUPAC name is 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one
• PubChem CID: 163415606
• Molecular Formula: C29H38ClN5O2
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one
• SMILES: CC(=O)CC1CCN(C(=O)c2nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c3c2[C@@H]2C[C@@H]2C3)CC1
• InChI: InChI=1S/C29H38ClN5O2/c1-19(36)16-21-6-8-34(9-7-21)29(37)28-27-23-17-22(23)18-26(27)35(31-28)15-12-32-10-13-33(14-11-32)25-5-3-4-24(30)20(25)2/h3-5,21-23H,6-18H2,1-2H3/t22-,23-/m1/s1
• InChIKey: LLSKKNZBNIQNNH-DHIUTWEWSA-N
• XLogP: 4.16
• TPSA: 61.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one?

The IUPAC name of 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one (CID 163415606) is 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one.

What is the SMILES notation for 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one?

The canonical SMILES for 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one is CC(=O)CC1CCN(C(=O)c2nn(CCN3CCN(c4cccc(Cl)c4C)CC3)c3c2[C@@H]2C[C@@H]2C3)CC1.

What is the InChIKey of 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one?

The InChIKey is LLSKKNZBNIQNNH-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H38ClN5O2/c1-19(36)16-21-6-8-34(9-7-21)29(37)28-27-23-17-22(23)18-26(27)35(31-28)15-12-32-10-13-33(14-11-32)25-5-3-4-24(30)20(25)2/h3-5,21-23H,6-18H2,1-2H3/t22-,23-/m1/s1.

What are the key properties of 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one?

1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one has a molecular weight of 524.11 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one is sourced from PubChem (CID 163415606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).