1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea

C20H28N6O2 — CID 78042414

IUPAC1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)25-19(27)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)26(16)13-5-4-10-28-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H2,22,25,27)
InChIKeyJJYCEJLUBONLLU-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.90
Rot. Bonds4

About 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea

1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea (PubChem CID 78042414) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea
PubChem CID78042414
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea
SMILESCC(C)(C)NC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIInChI=1S/C20H28N6O2/c1-20(2,3)25-19(27)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)26(16)13-5-4-10-28-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H2,22,25,27)
InChIKeyJJYCEJLUBONLLU-UHFFFAOYSA-N
XLogP2.90
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea with MolForge

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Related Compounds

2,2-dimethyl-N-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]propanamide
CID 78042408
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 163800455
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
CID 150793312
3-[4-(4-propyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 53341498
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
(1R)-1-[3-(thian-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71212579
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea (CID 78042414) is 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea is CC(C)(C)NC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1.
What is the InChIKey of 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea?
The InChIKey is JJYCEJLUBONLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-20(2,3)25-19(27)22-9-7-16-24-15-11-23-18-14(6-8-21-18)17(15)26(16)13-5-4-10-28-12-13/h6,8,11,13H,4-5,7,9-10,12H2,1-3H3,(H,21,23)(H2,22,25,27).
What are the key properties of 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea?
1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea has a molecular weight of 384.48 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[3-(oxan-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]urea is sourced from PubChem (CID 78042414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).