1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C28H34N4O4S — CID 155313254

IUPAC1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2=CC(C4(CN(C)C)CCC4)C=C2)CCC3)ccn1
InChIInChI=1S/C28H34N4O4S/c1-32(2)18-28(13-5-14-28)21-9-10-22(17-21)37(34,35)31-27(33)30-26-23-7-4-6-19(23)8-11-24(26)20-12-15-29-25(16-20)36-3/h8-12,15-17,21H,4-7,13-14,18H2,1-3H3,(H2,30,31,33)
InChIKeyOKFLFDRKALMAET-UHFFFAOYSA-N
MW522.67 g/mol
LogP4.50
Rot. Bonds8

About 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 155313254) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID155313254
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2=CC(C4(CN(C)C)CCC4)C=C2)CCC3)ccn1
InChIInChI=1S/C28H34N4O4S/c1-32(2)18-28(13-5-14-28)21-9-10-22(17-21)37(34,35)31-27(33)30-26-23-7-4-6-19(23)8-11-24(26)20-12-15-29-25(16-20)36-3/h8-12,15-17,21H,4-7,13-14,18H2,1-3H3,(H2,30,31,33)
InChIKeyOKFLFDRKALMAET-UHFFFAOYSA-N
XLogP4.50
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 155313254) is 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)C2=CC(C4(CN(C)C)CCC4)C=C2)CCC3)ccn1.
What is the InChIKey of 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is OKFLFDRKALMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-32(2)18-28(13-5-14-28)21-9-10-22(17-21)37(34,35)31-27(33)30-26-23-7-4-6-19(23)8-11-24(26)20-12-15-29-25(16-20)36-3/h8-12,15-17,21H,4-7,13-14,18H2,1-3H3,(H2,30,31,33).
What are the key properties of 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 522.67 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(dimethylamino)methyl]cyclobutyl]cyclopenta-1,4-dien-1-yl]sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 155313254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).