4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

C25H38N6S — CID 168966275

IUPAC4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1CC1CCN(C)CC1
InChIInChI=1S/C25H38N6S/c1-4-5-6-21-28-22-23(31(21)16-17-7-11-29(2)12-8-17)24-19(27-25(22)26)15-20(32-24)18-9-13-30(3)14-10-18/h15,17-18H,4-14,16H2,1-3H3,(H2,26,27)
InChIKeyXYLAMCMCZMMFMG-UHFFFAOYSA-N
MW454.69 g/mol
LogP4.72
Rot. Bonds6

About 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine

4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 168966275) has the molecular formula C25H38N6S and a molecular weight of 454.69 g/mol. Its IUPAC name is 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.

Molecular Properties

Compound Name4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID168966275
Molecular FormulaC25H38N6S
Molecular Weight454.69 g/mol
Exact Mass454.29
IUPAC Name4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1CC1CCN(C)CC1
InChIInChI=1S/C25H38N6S/c1-4-5-6-21-28-22-23(31(21)16-17-7-11-29(2)12-8-17)24-19(27-25(22)26)15-20(32-24)18-9-13-30(3)14-10-18/h15,17-18H,4-14,16H2,1-3H3,(H2,26,27)
InChIKeyXYLAMCMCZMMFMG-UHFFFAOYSA-N
XLogP4.72
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine with MolForge

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Launch Full Analysis

Related Compounds

4-butyl-3-methyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966240
[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
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[7-amino-4-butyl-11-(1-methylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
CID 176585270
2-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175591193
benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
CID 168966210
4-butyl-3-methyl-11-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 168966180
4-butyl-11-(1-propan-2-ylpiperidin-4-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 176791406
N-[2-[[4-[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]piperidine-1-carbonyl]cyclohexyl]methoxy]ethyl]-6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynamide
CID 170002221
11-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 176791410
4-butyl-3-[[4-(chloromethyl)-2,3-dihydro-1,3-thiazol-2-yl]methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 167121508
4-butyl-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 176791368

Frequently Asked Questions

What is the IUPAC name of 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The IUPAC name of 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 168966275) is 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine.
What is the SMILES notation for 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The canonical SMILES for 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is CCCCc1nc2c(N)nc3cc(C4CCN(C)CC4)sc3c2n1CC1CCN(C)CC1.
What is the InChIKey of 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
The InChIKey is XYLAMCMCZMMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6S/c1-4-5-6-21-28-22-23(31(21)16-17-7-11-29(2)12-8-17)24-19(27-25(22)26)15-20(32-24)18-9-13-30(3)14-10-18/h15,17-18H,4-14,16H2,1-3H3,(H2,26,27).
What are the key properties of 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine has a molecular weight of 454.69 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-(1-methylpiperidin-4-yl)-3-[(1-methylpiperidin-4-yl)methyl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is sourced from PubChem (CID 168966275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).