1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea

C19H21N7O — CID 166936248

IUPAC1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea
SMILESCC(C)(C#N)CNC(=O)NC1(C)C=C(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C19H21N7O/c1-18(2,9-20)10-23-17(27)25-19(3)6-12(7-19)26-11-24-14-8-22-16-13(15(14)26)4-5-21-16/h4-6,8,11H,7,10H2,1-3H3,(H,21,22)(H2,23,25,27)
InChIKeyZVOLVOHQPDTMTB-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.76
Rot. Bonds4

About 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea

1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea (PubChem CID 166936248) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea
PubChem CID166936248
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea
SMILESCC(C)(C#N)CNC(=O)NC1(C)C=C(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C19H21N7O/c1-18(2,9-20)10-23-17(27)25-19(3)6-12(7-19)26-11-24-14-8-22-16-13(15(14)26)4-5-21-16/h4-6,8,11H,7,10H2,1-3H3,(H,21,22)(H2,23,25,27)
InChIKeyZVOLVOHQPDTMTB-UHFFFAOYSA-N
XLogP2.76
TPSA111.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea with MolForge

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Related Compounds

1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166936433
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
tert-butyl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902428
4-oxo-5-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]pentanenitrile
CID 163894586
3-(trifluoromethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 140566232
N-(2,2-dimethylpropyl)-2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetamide
CID 135142881
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
CID 170452122
propan-2-yl N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 156902431
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)pent-4-enylsulfonyl]azetidine-3-carbonitrile
CID 166936621
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea?
The IUPAC name of 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea (CID 166936248) is 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea.
What is the SMILES notation for 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea?
The canonical SMILES for 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea is CC(C)(C#N)CNC(=O)NC1(C)C=C(n2cnc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea?
The InChIKey is ZVOLVOHQPDTMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-18(2,9-20)10-23-17(27)25-19(3)6-12(7-19)26-11-24-14-8-22-16-13(15(14)26)4-5-21-16/h4-6,8,11H,7,10H2,1-3H3,(H,21,22)(H2,23,25,27).
What are the key properties of 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea?
1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea has a molecular weight of 363.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-2-methylpropyl)-3-[1-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobut-2-en-1-yl]urea is sourced from PubChem (CID 166936248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).