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

C21H19N5O4 — CID 71051609

IUPACpropan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)OC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21
InChIInChI=1S/C21H19N5O4/c1-11(2)30-21(29)24-10-12-7-16(24)18-19(27)26(20(28)25(12)18)17-9-23-15(8-22)13-5-3-4-6-14(13)17/h3-6,9,11-12,16,18H,7,10H2,1-2H3/t12-,16?,18+/m1/s1
InChIKeyQWSFPXXRFUUEHK-ZAYVCONHSA-N
MW405.41 g/mol
LogP2.25
Rot. Bonds2

About 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

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 (PubChem CID 71051609) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID71051609
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namepropan-2-yl (1R,6S)-4-(1-cyanoisoquinolin-4-yl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)OC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21
InChIInChI=1S/C21H19N5O4/c1-11(2)30-21(29)24-10-12-7-16(24)18-19(27)26(20(28)25(12)18)17-9-23-15(8-22)13-5-3-4-6-14(13)17/h3-6,9,11-12,16,18H,7,10H2,1-2H3/t12-,16?,18+/m1/s1
InChIKeyQWSFPXXRFUUEHK-ZAYVCONHSA-N
XLogP2.25
TPSA106.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
(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
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
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23599362
8-(2-methylpropanoyl)-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10201481
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
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
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541
(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71058714
methyl 2-[(1R)-4-(1-cyanoisoquinolin-4-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-8-yl]-2-oxoacetate
CID 91104958
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1C[C@H]2CC1[C@H]1C(=O)N(c3cnc(C#N)c4ccccc34)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is QWSFPXXRFUUEHK-ZAYVCONHSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-11(2)30-21(29)24-10-12-7-16(24)18-19(27)26(20(28)25(12)18)17-9-23-15(8-22)13-5-3-4-6-14(13)17/h3-6,9,11-12,16,18H,7,10H2,1-2H3/t12-,16?,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 405.41 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71051609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).