2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C24H29NO12 — CID 91297686

IUPAC2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(O)C(O)(O)C(O)(O)N(Cc3ccccc3)C(O)(O)C1(O)O)C2
InChIInChI=1S/C24H29NO12/c1-36-17-9-14-8-15(19(26)16(14)10-18(17)37-2)11-20(27)21(28,29)23(32,33)25(24(34,35)22(20,30)31)12-13-6-4-3-5-7-13/h3-7,9-10,15,27-35H,8,11-12H2,1-2H3
InChIKeyKAIBYUDTBQLQHT-UHFFFAOYSA-N
MW523.49 g/mol
LogP-2.67
Rot. Bonds6

About 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 91297686) has the molecular formula C24H29NO12 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID91297686
Molecular FormulaC24H29NO12
Molecular Weight523.49 g/mol
Exact Mass523.17
IUPAC Name2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(O)C(O)(O)C(O)(O)N(Cc3ccccc3)C(O)(O)C1(O)O)C2
InChIInChI=1S/C24H29NO12/c1-36-17-9-14-8-15(19(26)16(14)10-18(17)37-2)11-20(27)21(28,29)23(32,33)25(24(34,35)22(20,30)31)12-13-6-4-3-5-7-13/h3-7,9-10,15,27-35H,8,11-12H2,1-2H3
InChIKeyKAIBYUDTBQLQHT-UHFFFAOYSA-N
XLogP-2.67
TPSA220.84 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 5-2.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 91297686) is 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1(O)C(O)(O)C(O)(O)N(Cc3ccccc3)C(O)(O)C1(O)O)C2.
What is the InChIKey of 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is KAIBYUDTBQLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO12/c1-36-17-9-14-8-15(19(26)16(14)10-18(17)37-2)11-20(27)21(28,29)23(32,33)25(24(34,35)22(20,30)31)12-13-6-4-3-5-7-13/h3-7,9-10,15,27-35H,8,11-12H2,1-2H3.
What are the key properties of 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 523.49 g/mol, XLogP of -2.67, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2,2,3,3,4,5,5,6,6-nonahydroxypiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 91297686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).