(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide

C26H28N4O3 — CID 110092788

IUPAC(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc([C@H]2CN(C(=O)c3cccc4cccnc34)C[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C26H28N4O3/c1-17(31)28-14-18-9-11-19(12-10-18)22-15-30(16-23(22)25(32)29(2)3)26(33)21-8-4-6-20-7-5-13-27-24(20)21/h4-13,22-23H,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyGJVVVFYLHIYYGD-PKTZIBPZSA-N
MW444.54 g/mol
LogP2.81
Rot. Bonds5

About (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide

(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 110092788) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide
PubChem CID110092788
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc([C@H]2CN(C(=O)c3cccc4cccnc34)C[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C26H28N4O3/c1-17(31)28-14-18-9-11-19(12-10-18)22-15-30(16-23(22)25(32)29(2)3)26(33)21-8-4-6-20-7-5-13-27-24(20)21/h4-13,22-23H,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyGJVVVFYLHIYYGD-PKTZIBPZSA-N
XLogP2.81
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide (CID 110092788) is (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide is CC(=O)NCc1ccc([C@H]2CN(C(=O)c3cccc4cccnc34)C[C@@H]2C(=O)N(C)C)cc1.
What is the InChIKey of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is GJVVVFYLHIYYGD-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-17(31)28-14-18-9-11-19(12-10-18)22-15-30(16-23(22)25(32)29(2)3)26(33)21-8-4-6-20-7-5-13-27-24(20)21/h4-13,22-23H,14-16H2,1-3H3,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(quinoline-8-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110092788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).