[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone

C31H40N6O2S — CID 170193037

IUPAC[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
SMILESCc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)[C@H]7COCCN7C)CC6)c(C)c5c4C(C)C)cn2n1)CCC3
InChIInChI=1S/C31H40N6O2S/c1-17(2)25-26-18(3)28(20-9-11-36(12-10-20)31(38)24-16-39-14-13-35(24)5)40-30(26)33-27(25)23-15-37-29(32-19(4)34-37)22-8-6-7-21(22)23/h15,17,20,24,33H,6-14,16H2,1-5H3/t24-/m1/s1
InChIKeyVTVLDDUBSTZZGY-XMMPIXPASA-N
MW560.77 g/mol
LogP5.20
Rot. Bonds4

About [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone

[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone (PubChem CID 170193037) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone.

Molecular Properties

Compound Name[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
PubChem CID170193037
Molecular FormulaC31H40N6O2S
Molecular Weight560.77 g/mol
Exact Mass560.29
IUPAC Name[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone
SMILESCc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)[C@H]7COCCN7C)CC6)c(C)c5c4C(C)C)cn2n1)CCC3
InChIInChI=1S/C31H40N6O2S/c1-17(2)25-26-18(3)28(20-9-11-36(12-10-20)31(38)24-16-39-14-13-35(24)5)40-30(26)33-27(25)23-15-37-29(32-19(4)34-37)22-8-6-7-21(22)23/h15,17,20,24,33H,6-14,16H2,1-5H3/t24-/m1/s1
InChIKeyVTVLDDUBSTZZGY-XMMPIXPASA-N
XLogP5.20
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The IUPAC name of [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone (CID 170193037) is [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone.
What is the SMILES notation for [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The canonical SMILES for [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone is Cc1nc2c3c(c(-c4[nH]c5sc(C6CCN(C(=O)[C@H]7COCCN7C)CC6)c(C)c5c4C(C)C)cn2n1)CCC3.
What is the InChIKey of [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
The InChIKey is VTVLDDUBSTZZGY-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40N6O2S/c1-17(2)25-26-18(3)28(20-9-11-36(12-10-20)31(38)24-16-39-14-13-35(24)5)40-30(26)33-27(25)23-15-37-29(32-19(4)34-37)22-8-6-7-21(22)23/h15,17,20,24,33H,6-14,16H2,1-5H3/t24-/m1/s1.
What are the key properties of [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone?
[4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone has a molecular weight of 560.77 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-5-(4-methyl-3,5,6-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl)-4-propan-2-yl-6H-thieno[2,3-b]pyrrol-2-yl]piperidin-1-yl]-[(3R)-4-methylmorpholin-3-yl]methanone is sourced from PubChem (CID 170193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).