(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

C22H22N6O3 — CID 91534570

IUPAC(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12
InChIInChI=1S/C22H22N6O3/c1-22(2,3)25-20(30)26-11-13-9-16(26)18-19(29)28(21(31)27(13)18)15-7-6-12(10-23)17-14(15)5-4-8-24-17/h4-8,13,16,29H,9,11H2,1-3H3,(H,25,30)/t13-,16-/m0/s1
InChIKeyMCOVPWKOJPWZPL-BBRMVZONSA-N
MW418.46 g/mol
LogP2.57
Rot. Bonds1

About (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (PubChem CID 91534570) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.

Molecular Properties

Compound Name(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
PubChem CID91534570
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
SMILESCC(C)(C)NC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12
InChIInChI=1S/C22H22N6O3/c1-22(2,3)25-20(30)26-11-13-9-16(26)18-19(29)28(21(31)27(13)18)15-7-6-12(10-23)17-14(15)5-4-8-24-17/h4-8,13,16,29H,9,11H2,1-3H3,(H,25,30)/t13-,16-/m0/s1
InChIKeyMCOVPWKOJPWZPL-BBRMVZONSA-N
XLogP2.57
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide with MolForge

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Related Compounds

5-[5-hydroxy-3-oxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91379717
propan-2-yl (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91002904
5-[(1R)-5-hydroxy-8-methylsulfonyl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91217275
(4-methoxyphenyl) (1S,7S)-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 90888375
5-[(1R)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91571936
5-[(1S,7S)-5-hydroxy-3-oxo-8-(2-phenylsulfanylacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91300418
5-[(1S,7S)-8-(2-fluorophenyl)sulfonyl-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]quinoline-8-carbonitrile
CID 91259213
tert-butyl (1S,7S)-4-(4-cyanonaphthalen-1-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxylate
CID 91158285
4-[(1S,7S)-8-(4-fluorobenzoyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]naphthalene-1-carbonitrile
CID 90966875
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
4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-naphthalen-1-yl-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
CID 91060130
4-[(1S,7S)-8-(cyclopropanecarbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
CID 91254134

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The IUPAC name of (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (CID 91534570) is (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.
What is the SMILES notation for (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The canonical SMILES for (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is CC(C)(C)NC(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3ccc(C#N)c4ncccc34)c(=O)n12.
What is the InChIKey of (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
The InChIKey is MCOVPWKOJPWZPL-BBRMVZONSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-22(2,3)25-20(30)26-11-13-9-16(26)18-19(29)28(21(31)27(13)18)15-7-6-12(10-23)17-14(15)5-4-8-24-17/h4-8,13,16,29H,9,11H2,1-3H3,(H,25,30)/t13-,16-/m0/s1.
What are the key properties of (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?
(1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-N-tert-butyl-4-(8-cyanoquinolin-5-yl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is sourced from PubChem (CID 91534570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).