methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate

C30H27N3O3 — CID 140791922

IUPACmethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C(=O)OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1
InChIInChI=1S/C30H27N3O3/c1-19-17-33(18-20(2)36-19)24-14-10-22(11-15-24)27-16-32-29-25(21-8-12-23(31-3)13-9-21)6-5-7-26(29)28(27)30(34)35-4/h5-16,19-20H,17-18H2,1-2,4H3/t19-,20+
InChIKeyWWTYINDSKLHKFR-BGYRXZFFSA-N
MW477.56 g/mol
LogP6.52
Rot. Bonds4

About methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate

methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate (PubChem CID 140791922) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
PubChem CID140791922
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Namemethyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C(=O)OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1
InChIInChI=1S/C30H27N3O3/c1-19-17-33(18-20(2)36-19)24-14-10-22(11-15-24)27-16-32-29-25(21-8-12-23(31-3)13-9-21)6-5-7-26(29)28(27)30(34)35-4/h5-16,19-20H,17-18H2,1-2,4H3/t19-,20+
InChIKeyWWTYINDSKLHKFR-BGYRXZFFSA-N
XLogP6.52
TPSA56.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate?
The IUPAC name of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate (CID 140791922) is methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate?
The canonical SMILES for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(C(=O)OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1.
What is the InChIKey of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate?
The InChIKey is WWTYINDSKLHKFR-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-19-17-33(18-20(2)36-19)24-14-10-22(11-15-24)27-16-32-29-25(21-8-12-23(31-3)13-9-21)6-5-7-26(29)28(27)30(34)35-4/h5-16,19-20H,17-18H2,1-2,4H3/t19-,20+.
What are the key properties of methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate?
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 140791922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).