[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C24H31N5O3 — CID 29029817

About [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 29029817) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
• PubChem CID: 29029817
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
• SMILES: O=C(c1n[nH]c2c1CCC2)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
• InChI: InChI=1S/C24H31N5O3/c30-24(23-19-4-1-5-20(19)25-26-23)29-8-2-3-18(15-29)28-11-9-27(10-12-28)14-17-6-7-21-22(13-17)32-16-31-21/h6-7,13,18H,1-5,8-12,14-16H2,(H,25,26)/t18-/m0/s1
• InChIKey: SVBSAOVCYGNDKT-SFHVURJKSA-N
• XLogP: 2.05
• TPSA: 73.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?

The IUPAC name of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 29029817) is [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

What is the SMILES notation for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?

The canonical SMILES for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.

What is the InChIKey of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?

The InChIKey is SVBSAOVCYGNDKT-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-24(23-19-4-1-5-20(19)25-26-23)29-8-2-3-18(15-29)28-11-9-27(10-12-28)14-17-6-7-21-22(13-17)32-16-31-21/h6-7,13,18H,1-5,8-12,14-16H2,(H,25,26)/t18-/m0/s1.

What are the key properties of [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?

[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 437.54 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 29029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).