7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide

C23H25N7S — CID 163213865

IUPAC7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide
SMILESN#Cc1ccnc(N2CCC3(CC2)CN(C(=S)N/N=C2\CCCc4cccnc42)C3)c1
InChIInChI=1S/C23H25N7S/c24-14-17-6-10-25-20(13-17)29-11-7-23(8-12-29)15-30(16-23)22(31)28-27-19-5-1-3-18-4-2-9-26-21(18)19/h2,4,6,9-10,13H,1,3,5,7-8,11-12,15-16H2,(H,28,31)/b27-19+
InChIKeyRGGKWEDHUNBOMY-ZXVVBBHZSA-N
MW431.57 g/mol
LogP2.87
Rot. Bonds2

About 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide

7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide (PubChem CID 163213865) has the molecular formula C23H25N7S and a molecular weight of 431.57 g/mol. Its IUPAC name is 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide.

Molecular Properties

Compound Name7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide
PubChem CID163213865
Molecular FormulaC23H25N7S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide
SMILESN#Cc1ccnc(N2CCC3(CC2)CN(C(=S)N/N=C2\CCCc4cccnc42)C3)c1
InChIInChI=1S/C23H25N7S/c24-14-17-6-10-25-20(13-17)29-11-7-23(8-12-29)15-30(16-23)22(31)28-27-19-5-1-3-18-4-2-9-26-21(18)19/h2,4,6,9-10,13H,1,3,5,7-8,11-12,15-16H2,(H,28,31)/b27-19+
InChIKeyRGGKWEDHUNBOMY-ZXVVBBHZSA-N
XLogP2.87
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide?
The IUPAC name of 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide (CID 163213865) is 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide.
What is the SMILES notation for 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide?
The canonical SMILES for 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide is N#Cc1ccnc(N2CCC3(CC2)CN(C(=S)N/N=C2\CCCc4cccnc42)C3)c1.
What is the InChIKey of 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide?
The InChIKey is RGGKWEDHUNBOMY-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H25N7S/c24-14-17-6-10-25-20(13-17)29-11-7-23(8-12-29)15-30(16-23)22(31)28-27-19-5-1-3-18-4-2-9-26-21(18)19/h2,4,6,9-10,13H,1,3,5,7-8,11-12,15-16H2,(H,28,31)/b27-19+.
What are the key properties of 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide?
7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide has a molecular weight of 431.57 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyano-2-pyridinyl)-N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-2,7-diazaspiro[3.5]nonane-2-carbothioamide is sourced from PubChem (CID 163213865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).