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

C31H30N2O6 — CID 118121684

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

dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate (PubChem CID 118121684) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate
• PubChem CID: 118121684
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate
• SMILES: COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CC[C@H](C)c4ccccc43)c2)c1C(=O)OC
• InChI: InChI=1S/C31H30N2O6/c1-18-9-11-33(26-7-5-4-6-23(18)26)27-15-19(8-10-32-27)28-24-14-22(17-35)21(16-34)12-20(24)13-25(30(36)38-2)29(28)31(37)39-3/h4-8,10,12-15,18,34-35H,9,11,16-17H2,1-3H3/t18-/m0/s1
• InChIKey: IVLPKJZIFQUDTI-SFHVURJKSA-N
• XLogP: 5.10
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate (CID 118121684) is dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate.

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

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

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

The InChIKey is IVLPKJZIFQUDTI-SFHVURJKSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-18-9-11-33(26-7-5-4-6-23(18)26)27-15-19(8-10-32-27)28-24-14-22(17-35)21(16-34)12-20(24)13-25(30(36)38-2)29(28)31(37)39-3/h4-8,10,12-15,18,34-35H,9,11,16-17H2,1-3H3/t18-/m0/s1.

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

dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate has a molecular weight of 526.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6,7-bis(hydroxymethyl)-1-[2-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 118121684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).