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

C63H63N5O14 — CID 157224205

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

acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane (PubChem CID 157224205) has the molecular formula C63H63N5O14 and a molecular weight of 1114.22 g/mol. Its IUPAC name is acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane.

Molecular Properties

• Compound Name: acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane
• PubChem CID: 157224205
• Molecular Formula: C63H63N5O14
• Molecular Weight: 1114.22 g/mol
• Exact Mass: 1113.44
• IUPAC Name: acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane
• SMILES: C.CC#N.COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(=O)OC.COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(=O)OC
• InChI: InChI=1S/2C30H28N2O7.C2H3N.CH4/c2*1-38-29(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;1-2-3;/h2*3-7,9,11-14,25,33-35H,8,10,15-16H2,1-2H3;1H3;1H4/t2*25-;;/m00../s1
• InChIKey: ATITXIAAJXITTB-JYZJSCLGSA-N
• XLogP: 9.24
• TPSA: 282.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1114.22
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane (CID 157224205) is acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane.

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

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

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

The InChIKey is ATITXIAAJXITTB-JYZJSCLGSA-N. The full InChI is InChI=1S/2C30H28N2O7.C2H3N.CH4/c2*1-38-29(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;1-2-3;/h2*3-7,9,11-14,25,33-35H,8,10,15-16H2,1-2H3;1H3;1H4/t2*25-;;/m00../s1.

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

acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane has a molecular weight of 1114.22 g/mol, XLogP of 9.24, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;bis(dimethyl 1-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate);methane is sourced from PubChem (CID 157224205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).