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

C24H25N7OS — CID 146253457

IUPAC3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(N2CCC(OCc3ccccc3)CC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C24H25N7OS/c1-30-21-20(23(25)27-18-13-19(33-22(18)21)17-7-10-26-29-17)28-24(30)31-11-8-16(9-12-31)32-14-15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,25,27)(H,26,29)
InChIKeyAGSUMRHMQZEGFW-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.34
Rot. Bonds5

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

3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (PubChem CID 146253457) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 Name3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
PubChem CID146253457
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
SMILESCn1c(N2CCC(OCc3ccccc3)CC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21
InChIInChI=1S/C24H25N7OS/c1-30-21-20(23(25)27-18-13-19(33-22(18)21)17-7-10-26-29-17)28-24(30)31-11-8-16(9-12-31)32-14-15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,25,27)(H,26,29)
InChIKeyAGSUMRHMQZEGFW-UHFFFAOYSA-N
XLogP4.34
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine (CID 146253457) is 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine is Cn1c(N2CCC(OCc3ccccc3)CC2)nc2c(N)nc3cc(-c4ccn[nH]4)sc3c21.
What is the InChIKey of 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 AGSUMRHMQZEGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-30-21-20(23(25)27-18-13-19(33-22(18)21)17-7-10-26-29-17)28-24(30)31-11-8-16(9-12-31)32-14-15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H2,25,27)(H,26,29).
What are the key properties of 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine?
3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 459.58 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-phenylmethoxypiperidin-1-yl)-11-(1H-pyrazol-5-yl)-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 146253457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).