8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid

C16H18N4O3 — CID 66763911

IUPAC8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid
SMILESNC(=O)c1cccc2c(N[C@H]3CCCNC3)c(C(=O)O)cnc12
InChIInChI=1S/C16H18N4O3/c17-15(21)11-5-1-4-10-13(11)19-8-12(16(22)23)14(10)20-9-3-2-6-18-7-9/h1,4-5,8-9,18H,2-3,6-7H2,(H2,17,21)(H,19,20)(H,22,23)/t9-/m0/s1
InChIKeyTZPWXDOJVQBJHE-VIFPVBQESA-N
MW314.35 g/mol
LogP1.20
Rot. Bonds4

About 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid

8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid (PubChem CID 66763911) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid
PubChem CID66763911
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid
SMILESNC(=O)c1cccc2c(N[C@H]3CCCNC3)c(C(=O)O)cnc12
InChIInChI=1S/C16H18N4O3/c17-15(21)11-5-1-4-10-13(11)19-8-12(16(22)23)14(10)20-9-3-2-6-18-7-9/h1,4-5,8-9,18H,2-3,6-7H2,(H2,17,21)(H,19,20)(H,22,23)/t9-/m0/s1
InChIKeyTZPWXDOJVQBJHE-VIFPVBQESA-N
XLogP1.20
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid (CID 66763911) is 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid is NC(=O)c1cccc2c(N[C@H]3CCCNC3)c(C(=O)O)cnc12.
What is the InChIKey of 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid?
The InChIKey is TZPWXDOJVQBJHE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O3/c17-15(21)11-5-1-4-10-13(11)19-8-12(16(22)23)14(10)20-9-3-2-6-18-7-9/h1,4-5,8-9,18H,2-3,6-7H2,(H2,17,21)(H,19,20)(H,22,23)/t9-/m0/s1.
What are the key properties of 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid?
8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbamoyl-4-[[(3S)-piperidin-3-yl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 66763911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).