N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide

C23H19Cl2N5O — CID 174164712

IUPACN-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1)c1ccccc1
InChIInChI=1S/C23H19Cl2N5O/c24-18-7-6-17-19(30-11-9-26-14-30)12-20(28-22(17)21(18)25)29-10-8-16(13-29)27-23(31)15-4-2-1-3-5-15/h1-7,9,11-12,14,16H,8,10,13H2,(H,27,31)/t16-/m1/s1
InChIKeyPYDIRQKWKJCXPI-MRXNPFEDSA-N
MW452.35 g/mol
LogP4.74
Rot. Bonds4

About N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide

N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide (PubChem CID 174164712) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide
PubChem CID174164712
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC NameN-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1)c1ccccc1
InChIInChI=1S/C23H19Cl2N5O/c24-18-7-6-17-19(30-11-9-26-14-30)12-20(28-22(17)21(18)25)29-10-8-16(13-29)27-23(31)15-4-2-1-3-5-15/h1-7,9,11-12,14,16H,8,10,13H2,(H,27,31)/t16-/m1/s1
InChIKeyPYDIRQKWKJCXPI-MRXNPFEDSA-N
XLogP4.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide (CID 174164712) is N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide is O=C(N[C@@H]1CCN(c2cc(-n3ccnc3)c3ccc(Cl)c(Cl)c3n2)C1)c1ccccc1.
What is the InChIKey of N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is PYDIRQKWKJCXPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c24-18-7-6-17-19(30-11-9-26-14-30)12-20(28-22(17)21(18)25)29-10-8-16(13-29)27-23(31)15-4-2-1-3-5-15/h1-7,9,11-12,14,16H,8,10,13H2,(H,27,31)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide?
N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 452.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 174164712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).