3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide

C16H15N5O2 — CID 118980660

IUPAC3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1
InChIInChI=1S/C16H15N5O2/c17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14/h1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23)/t12-/m0/s1
InChIKeyOPMHXWMODHWNRI-LBPRGKRZSA-N
MW309.33 g/mol
LogP1.08
Rot. Bonds3

About 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide

3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide (PubChem CID 118980660) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
PubChem CID118980660
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1
InChIInChI=1S/C16H15N5O2/c17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14/h1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23)/t12-/m0/s1
InChIKeyOPMHXWMODHWNRI-LBPRGKRZSA-N
XLogP1.08
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(6-carbamoylisoquinolin-3-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 118980630
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
1-cyano-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 118980548
3-[[(3S)-1-[1-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxylic acid
CID 146233117
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980679
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 166702389
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
CID 118981254
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-1-[(1-methylcyclobutyl)methyl]piperidine-4-carboxamide
CID 166955132
(2S,3S)-1-cyano-N-(6-ethynylisoquinolin-3-yl)-2-methylpyrrolidine-3-carboxamide
CID 121248088
(3S)-1-cyano-N-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118981155

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide?
The IUPAC name of 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide (CID 118980660) is 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide.
What is the SMILES notation for 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide?
The canonical SMILES for 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide is N#CN1CC[C@H](C(=O)Nc2cc3cc(C(N)=O)ccc3cn2)C1.
What is the InChIKey of 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide?
The InChIKey is OPMHXWMODHWNRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N5O2/c17-9-21-4-3-12(8-21)16(23)20-14-6-13-5-10(15(18)22)1-2-11(13)7-19-14/h1-2,5-7,12H,3-4,8H2,(H2,18,22)(H,19,20,23)/t12-/m0/s1.
What are the key properties of 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide?
3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide has a molecular weight of 309.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-cyanopyrrolidine-3-carbonyl]amino]isoquinoline-6-carboxamide is sourced from PubChem (CID 118980660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).