1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C29H46N6O3S — CID 164957461

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCN1CCCC2CN(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC21.CN1CCCC2CNCC21
InChIInChI=1S/C21H30N4O3S.C8H16N2/c1-24-10-4-7-16-12-25(13-19(16)24)29(27,28)23-21(26)22-20-17-8-2-5-14(17)11-15-6-3-9-18(15)20;1-10-4-2-3-7-5-9-6-8(7)10/h11,16,19H,2-10,12-13H2,1H3,(H2,22,23,26);7-9H,2-6H2,1H3
InChIKeyBJENKNWYWJLLGC-UHFFFAOYSA-N
MW558.79 g/mol
LogP2.36
Rot. Bonds3

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 164957461) has the molecular formula C29H46N6O3S and a molecular weight of 558.79 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID164957461
Molecular FormulaC29H46N6O3S
Molecular Weight558.79 g/mol
Exact Mass558.34
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCN1CCCC2CN(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC21.CN1CCCC2CNCC21
InChIInChI=1S/C21H30N4O3S.C8H16N2/c1-24-10-4-7-16-12-25(13-19(16)24)29(27,28)23-21(26)22-20-17-8-2-5-14(17)11-15-6-3-9-18(15)20;1-10-4-2-3-7-5-9-6-8(7)10/h11,16,19H,2-10,12-13H2,1H3,(H2,22,23,26);7-9H,2-6H2,1H3
InChIKeyBJENKNWYWJLLGC-UHFFFAOYSA-N
XLogP2.36
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 164957461) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CN1CCCC2CN(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)CC21.CN1CCCC2CNCC21.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BJENKNWYWJLLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.C8H16N2/c1-24-10-4-7-16-12-25(13-19(16)24)29(27,28)23-21(26)22-20-17-8-2-5-14(17)11-15-6-3-9-18(15)20;1-10-4-2-3-7-5-9-6-8(7)10/h11,16,19H,2-10,12-13H2,1H3,(H2,22,23,26);7-9H,2-6H2,1H3.
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 558.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)sulfonyl]urea;1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 164957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).