[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone

C33H50N6O3S — CID 168966193

IUPAC[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C33H50N6O3S/c1-2-3-4-28-37-29-30(39(28)20-22-11-16-41-17-12-22)31-26(36-32(29)35)19-27(43-31)24-9-14-38(15-10-24)33(40)25-7-5-23(6-8-25)21-42-18-13-34/h19,22-25H,2-18,20-21,34H2,1H3,(H2,35,36)
InChIKeyUUHYJKCLDWLIHY-UHFFFAOYSA-N
MW610.87 g/mol
LogP5.49
Rot. Bonds11

About [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone

[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone (PubChem CID 168966193) has the molecular formula C33H50N6O3S and a molecular weight of 610.87 g/mol. Its IUPAC name is [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone
PubChem CID168966193
Molecular FormulaC33H50N6O3S
Molecular Weight610.87 g/mol
Exact Mass610.37
IUPAC Name[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN)CC5)CC4)sc3c2n1CC1CCOCC1
InChIInChI=1S/C33H50N6O3S/c1-2-3-4-28-37-29-30(39(28)20-22-11-16-41-17-12-22)31-26(36-32(29)35)19-27(43-31)24-9-14-38(15-10-24)33(40)25-7-5-23(6-8-25)21-42-18-13-34/h19,22-25H,2-18,20-21,34H2,1H3,(H2,35,36)
InChIKeyUUHYJKCLDWLIHY-UHFFFAOYSA-N
XLogP5.49
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone?
The IUPAC name of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone (CID 168966193) is [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone.
What is the SMILES notation for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone?
The canonical SMILES for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone is CCCCc1nc2c(N)nc3cc(C4CCN(C(=O)C5CCC(COCCN)CC5)CC4)sc3c2n1CC1CCOCC1.
What is the InChIKey of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone?
The InChIKey is UUHYJKCLDWLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N6O3S/c1-2-3-4-28-37-29-30(39(28)20-22-11-16-41-17-12-22)31-26(36-32(29)35)19-27(43-31)24-9-14-38(15-10-24)33(40)25-7-5-23(6-8-25)21-42-18-13-34/h19,22-25H,2-18,20-21,34H2,1H3,(H2,35,36).
What are the key properties of [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone?
[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone has a molecular weight of 610.87 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone is sourced from PubChem (CID 168966193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).