(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C21H16N6O2S — CID 89226649

IUPAC(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESC#CCNC(=S)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21
InChIInChI=1S/C21H16N6O2S/c1-2-7-23-20(30)25-11-12-8-16(25)18-19(28)27(21(29)26(12)18)17-10-24-15(9-22)13-5-3-4-6-14(13)17/h1,3-6,10,12,16,18H,7-8,11H2,(H,23,30)/t12-,16?,18+/m1/s1
InChIKeySCVUDNVUGNAWHW-ZAYVCONHSA-N
MW416.47 g/mol
LogP1.21
Rot. Bonds2

About (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 89226649) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound Name(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID89226649
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESC#CCNC(=S)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21
InChIInChI=1S/C21H16N6O2S/c1-2-7-23-20(30)25-11-12-8-16(25)18-19(28)27(21(29)26(12)18)17-10-24-15(9-22)13-5-3-4-6-14(13)17/h1,3-6,10,12,16,18H,7-8,11H2,(H,23,30)/t12-,16?,18+/m1/s1
InChIKeySCVUDNVUGNAWHW-ZAYVCONHSA-N
XLogP1.21
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(6S)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 71058745
propan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 71051609
4-[(1S,6S,7S)-3,5-dioxo-8-(4-phenylbenzoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]isoquinoline-1-carbonitrile
CID 69306588
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 23599069
(1S,6R,7S)-4-(4-cyanonaphthalen-1-yl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 69310267
(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71058714
methyl (1R,6R)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 58595705
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
CID 71051682
(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69307831
(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 58595524
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 22244351
methyl 4-[(1R,6S)-4-(6-cyano-5-methyl-3-pyridinyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-8-yl]-4-oxobutanoate
CID 71051615

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 89226649) is (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is C#CCNC(=S)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21.
What is the InChIKey of (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is SCVUDNVUGNAWHW-ZAYVCONHSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-2-7-23-20(30)25-11-12-8-16(25)18-19(28)27(21(29)26(12)18)17-10-24-15(9-22)13-5-3-4-6-14(13)17/h1,3-6,10,12,16,18H,7-8,11H2,(H,23,30)/t12-,16?,18+/m1/s1.
What are the key properties of (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
(1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 416.47 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-N-prop-2-ynyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 89226649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).