5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid

C19H19N3O2 — CID 137464017

IUPAC5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(N[C@@H]1CCCNC1)c1ccncc12
InChIInChI=1S/C19H19N3O2/c23-19(24)12-3-4-15-13(8-12)9-18(16-5-7-21-11-17(15)16)22-14-2-1-6-20-10-14/h3-5,7-9,11,14,20,22H,1-2,6,10H2,(H,23,24)/t14-/m1/s1
InChIKeyKDYPNLAUCVXSFG-CQSZACIVSA-N
MW321.38 g/mol
LogP3.25
Rot. Bonds3

About 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid

5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid (PubChem CID 137464017) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid
PubChem CID137464017
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(N[C@@H]1CCCNC1)c1ccncc12
InChIInChI=1S/C19H19N3O2/c23-19(24)12-3-4-15-13(8-12)9-18(16-5-7-21-11-17(15)16)22-14-2-1-6-20-10-14/h3-5,7-9,11,14,20,22H,1-2,6,10H2,(H,23,24)/t14-/m1/s1
InChIKeyKDYPNLAUCVXSFG-CQSZACIVSA-N
XLogP3.25
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Netarsudil
CID 66599893
4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
4-[({3-[3-Benzoyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}Amino)Methyl]Benzoic Acid
CID 23648480
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
US9682968, Example-25a (+)
CID 90466447
Cinchoninic acid, 6-methyl-2-(3-pyridyl)-
CID 21187
AMPD2 inhibitor 1
CID 91970654
AMPD2 Inhibitor
CID 91970656
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
(3aS,4R,9bR)-4-(pyridin-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 1203912
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid?
The IUPAC name of 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid (CID 137464017) is 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)cc(N[C@@H]1CCCNC1)c1ccncc12.
What is the InChIKey of 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid?
The InChIKey is KDYPNLAUCVXSFG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-19(24)12-3-4-15-13(8-12)9-18(16-5-7-21-11-17(15)16)22-14-2-1-6-20-10-14/h3-5,7-9,11,14,20,22H,1-2,6,10H2,(H,23,24)/t14-/m1/s1.
What are the key properties of 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid?
5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-piperidin-3-yl]amino]benzo[h]isoquinoline-8-carboxylic acid is sourced from PubChem (CID 137464017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).