1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol

C25H29N5O3S — CID 67343574

IUPAC1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(N2CCC(O)C2)CC1
InChIInChI=1S/C25H29N5O3S/c1-16-27-22-23(30(16)18-9-7-17(8-10-18)29-14-12-19(31)15-29)21-11-13-26-24(21)28-25(22)34(32,33)20-5-3-2-4-6-20/h2-6,11,13,17-19,31H,7-10,12,14-15H2,1H3,(H,26,28)
InChIKeyQYWVKPMQJMEBRP-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol

1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol (PubChem CID 67343574) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol
PubChem CID67343574
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol
SMILESCc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(N2CCC(O)C2)CC1
InChIInChI=1S/C25H29N5O3S/c1-16-27-22-23(30(16)18-9-7-17(8-10-18)29-14-12-19(31)15-29)21-11-13-26-24(21)28-25(22)34(32,33)20-5-3-2-4-6-20/h2-6,11,13,17-19,31H,7-10,12,14-15H2,1H3,(H,26,28)
InChIKeyQYWVKPMQJMEBRP-UHFFFAOYSA-N
XLogP3.60
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol (CID 67343574) is 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol is Cc1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCC(N2CCC(O)C2)CC1.
What is the InChIKey of 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol?
The InChIKey is QYWVKPMQJMEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-16-27-22-23(30(16)18-9-7-17(8-10-18)29-14-12-19(31)15-29)21-11-13-26-24(21)28-25(22)34(32,33)20-5-3-2-4-6-20/h2-6,11,13,17-19,31H,7-10,12,14-15H2,1H3,(H,26,28).
What are the key properties of 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol?
1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol has a molecular weight of 479.61 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(benzenesulfonyl)-4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidin-3-ol is sourced from PubChem (CID 67343574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).