1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea

C27H30N6O4S — CID 166755508

IUPAC1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESO=C(Nc1c(-c2cc[nH]c(=O)c2)ccc2c1CCC2)NS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C27H30N6O4S/c34-23-14-18(8-11-28-23)21-7-4-16-2-1-3-20(16)24(21)29-27(35)31-38(36,37)26-22-15-32-12-9-17(10-13-32)25(22)33(30-26)19-5-6-19/h4,7-8,11,14,17,19H,1-3,5-6,9-10,12-13,15H2,(H,28,34)(H2,29,31,35)
InChIKeyIVXOYEDJRMIYSX-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.27
Rot. Bonds5

About 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea

1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 166755508) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID166755508
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESO=C(Nc1c(-c2cc[nH]c(=O)c2)ccc2c1CCC2)NS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1
InChIInChI=1S/C27H30N6O4S/c34-23-14-18(8-11-28-23)21-7-4-16-2-1-3-20(16)24(21)29-27(35)31-38(36,37)26-22-15-32-12-9-17(10-13-32)25(22)33(30-26)19-5-6-19/h4,7-8,11,14,17,19H,1-3,5-6,9-10,12-13,15H2,(H,28,34)(H2,29,31,35)
InChIKeyIVXOYEDJRMIYSX-UHFFFAOYSA-N
XLogP3.27
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea 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

N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-propan-2-ylpyrazol-5-yl]methyl]-N-methylacetamide
CID 137499554
1-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509974
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(1-methyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137510049
1-(1-cyclopropylpyrazol-3-yl)sulfonyl-3-[5-(1-methyl-2-oxo-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137510064
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-(2,3,8-triazatricyclo[6.2.2.02,6]dodeca-3,5-dien-4-ylsulfonyl)urea
CID 156857579
1-[(3-Cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfinyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 156857583
1-[(3-Cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 162467486

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea (CID 166755508) is 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea is O=C(Nc1c(-c2cc[nH]c(=O)c2)ccc2c1CCC2)NS(=O)(=O)c1nn(C2CC2)c2c1CN1CCC2CC1.
What is the InChIKey of 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is IVXOYEDJRMIYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c34-23-14-18(8-11-28-23)21-7-4-16-2-1-3-20(16)24(21)29-27(35)31-38(36,37)26-22-15-32-12-9-17(10-13-32)25(22)33(30-26)19-5-6-19/h4,7-8,11,14,17,19H,1-3,5-6,9-10,12-13,15H2,(H,28,34)(H2,29,31,35).
What are the key properties of 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 534.64 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopropyl-3,4,8-triazatricyclo[6.2.2.02,6]dodeca-2(6),4-dien-5-yl)sulfonyl]-3-[5-(2-oxo-1H-pyridin-4-yl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 166755508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).