3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

C25H35N3O2S — CID 18758035

IUPAC3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CC2CCCCC2)CC1
InChIInChI=1S/C25H35N3O2S/c1-2-14-26-15-7-16-27(18-17-26)22-12-13-23-25-21(22)10-6-11-24(25)31(29,30)28(23)19-20-8-4-3-5-9-20/h6,10-13,20H,2-5,7-9,14-19H2,1H3
InChIKeyOYYJUPVYYIEQRP-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.85
Rot. Bonds5

About 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide

3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (PubChem CID 18758035) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
PubChem CID18758035
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
SMILESCCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CC2CCCCC2)CC1
InChIInChI=1S/C25H35N3O2S/c1-2-14-26-15-7-16-27(18-17-26)22-12-13-23-25-21(22)10-6-11-24(25)31(29,30)28(23)19-20-8-4-3-5-9-20/h6,10-13,20H,2-5,7-9,14-19H2,1H3
InChIKeyOYYJUPVYYIEQRP-UHFFFAOYSA-N
XLogP4.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The IUPAC name of 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide (CID 18758035) is 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The canonical SMILES for 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is CCCN1CCCN(c2ccc3c4c(cccc24)S(=O)(=O)N3CC2CCCCC2)CC1.
What is the InChIKey of 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
The InChIKey is OYYJUPVYYIEQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-2-14-26-15-7-16-27(18-17-26)22-12-13-23-25-21(22)10-6-11-24(25)31(29,30)28(23)19-20-8-4-3-5-9-20/h6,10-13,20H,2-5,7-9,14-19H2,1H3.
What are the key properties of 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide?
3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide has a molecular weight of 441.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-7-(4-propyl-1,4-diazepan-1-yl)-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide is sourced from PubChem (CID 18758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).