[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

C24H21ClN6O5 — CID 135354531

IUPAC[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)O)nc3C)o2)cc2cc(Cl)cnc12
InChIInChI=1S/C24H21ClN6O5/c1-11-4-19(29-24(34)35)28-12(2)18(11)10-27-22(33)23-31-30-20(36-23)7-14-5-15-8-16(25)9-26-21(15)17(6-14)13(3)32/h4-6,8-9H,7,10H2,1-3H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyFSQMHKFALNEJNT-UHFFFAOYSA-N
MW508.92 g/mol
LogP4.10
Rot. Bonds7

About [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid

[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (PubChem CID 135354531) has the molecular formula C24H21ClN6O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
PubChem CID135354531
Molecular FormulaC24H21ClN6O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Name[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid
SMILESCC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)O)nc3C)o2)cc2cc(Cl)cnc12
InChIInChI=1S/C24H21ClN6O5/c1-11-4-19(29-24(34)35)28-12(2)18(11)10-27-22(33)23-31-30-20(36-23)7-14-5-15-8-16(25)9-26-21(15)17(6-14)13(3)32/h4-6,8-9H,7,10H2,1-3H3,(H,27,33)(H,28,29)(H,34,35)
InChIKeyFSQMHKFALNEJNT-UHFFFAOYSA-N
XLogP4.10
TPSA160.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid (CID 135354531) is [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is CC(=O)c1cc(Cc2nnc(C(=O)NCc3c(C)cc(NC(=O)O)nc3C)o2)cc2cc(Cl)cnc12.
What is the InChIKey of [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
The InChIKey is FSQMHKFALNEJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O5/c1-11-4-19(29-24(34)35)28-12(2)18(11)10-27-22(33)23-31-30-20(36-23)7-14-5-15-8-16(25)9-26-21(15)17(6-14)13(3)32/h4-6,8-9H,7,10H2,1-3H3,(H,27,33)(H,28,29)(H,34,35).
What are the key properties of [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid?
[5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid has a molecular weight of 508.92 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[5-[(8-acetyl-3-chloroquinolin-6-yl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 135354531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).