methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate

C32H25N5O3 — CID 144537092

IUPACmethyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)c(C)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(C#N)(C#N)C#N
InChIInChI=1S/C32H25N5O3/c1-19-12-22-14-25(31(39)40-3)30(32(16-33,17-34)18-35)29(24(22)13-20(19)2)21-8-10-36-28(15-21)37-11-9-27(38)23-6-4-5-7-26(23)37/h4-8,10,12-15,27,38H,9,11H2,1-3H3/t27-/m0/s1
InChIKeyUDHDVLBZUUQLPY-MHZLTWQESA-N
MW527.58 g/mol
LogP5.69
Rot. Bonds4

About methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate

methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate (PubChem CID 144537092) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate
PubChem CID144537092
Molecular FormulaC32H25N5O3
Molecular Weight527.58 g/mol
Exact Mass527.20
IUPAC Namemethyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C)c(C)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(C#N)(C#N)C#N
InChIInChI=1S/C32H25N5O3/c1-19-12-22-14-25(31(39)40-3)30(32(16-33,17-34)18-35)29(24(22)13-20(19)2)21-8-10-36-28(15-21)37-11-9-27(38)23-6-4-5-7-26(23)37/h4-8,10,12-15,27,38H,9,11H2,1-3H3/t27-/m0/s1
InChIKeyUDHDVLBZUUQLPY-MHZLTWQESA-N
XLogP5.69
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate (CID 144537092) is methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate is COC(=O)c1cc2cc(C)c(C)cc2c(-c2ccnc(N3CC[C@H](O)c4ccccc43)c2)c1C(C#N)(C#N)C#N.
What is the InChIKey of methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate?
The InChIKey is UDHDVLBZUUQLPY-MHZLTWQESA-N. The full InChI is InChI=1S/C32H25N5O3/c1-19-12-22-14-25(31(39)40-3)30(32(16-33,17-34)18-35)29(24(22)13-20(19)2)21-8-10-36-28(15-21)37-11-9-27(38)23-6-4-5-7-26(23)37/h4-8,10,12-15,27,38H,9,11H2,1-3H3/t27-/m0/s1.
What are the key properties of methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate?
methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]-4-pyridinyl]-6,7-dimethyl-3-(tricyanomethyl)naphthalene-2-carboxylate is sourced from PubChem (CID 144537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).