(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide

C31H35N3O5 — CID 42466505

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 42466505) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide
• PubChem CID: 42466505
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide
• SMILES: O=C([C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCC(O)CC1)CCC3
• InChI: InChI=1S/C31H35N3O5/c35-25-8-10-33(11-9-25)30-24(15-23-14-21-3-1-4-22(21)16-26(23)32-30)18-34(31(36)28-5-2-12-37-28)17-20-6-7-27-29(13-20)39-19-38-27/h6-7,13-16,25,28,35H,1-5,8-12,17-19H2/t28-/m0/s1
• InChIKey: FAFCLBFAIOLPKQ-NDEPHWFRSA-N
• XLogP: 4.12
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide (CID 42466505) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide is O=C([C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2nc1N1CCC(O)CC1)CCC3.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide?

The InChIKey is FAFCLBFAIOLPKQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35N3O5/c35-25-8-10-33(11-9-25)30-24(15-23-14-21-3-1-4-22(21)16-26(23)32-30)18-34(31(36)28-5-2-12-37-28)17-20-6-7-27-29(13-20)39-19-38-27/h6-7,13-16,25,28,35H,1-5,8-12,17-19H2/t28-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide?

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 42466505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).