dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate

C30H28N2O7 — CID 118121669

About dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate

dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate (PubChem CID 118121669) has the molecular formula C30H28N2O7 and a molecular weight of 528.56 g/mol. Its IUPAC name is dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
• PubChem CID: 118121669
• Molecular Formula: C30H28N2O7
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.19
• IUPAC Name: dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
• SMILES: COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(=O)OC
• InChI: InChI=1S/C30H28N2O7/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32/h3-7,9,11-14,25,33-35H,8,10,15-16H2,1-2H3/t25-/m0/s1
• InChIKey: IHFMDNFDKPWTPD-VWLOTQADSA-N
• XLogP: 4.03
• TPSA: 129.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?

The IUPAC name of dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate (CID 118121669) is dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?

The canonical SMILES for dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate is COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(=O)OC.

What is the InChIKey of dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?

The InChIKey is IHFMDNFDKPWTPD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H28N2O7/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32/h3-7,9,11-14,25,33-35H,8,10,15-16H2,1-2H3/t25-/m0/s1.

What are the key properties of dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?

dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate has a molecular weight of 528.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 118121669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).