2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol

C45H46F3N9O2 — CID 168926688

IUPAC2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol
SMILESCc1c(C2CCN(CC(C)(C)O)CC2)[nH]c2ncc3c(N4CCC(c5c(C(F)(F)F)[nH]c6ncc7cc(-c8cnco8)ccc7c56)CC4)cc(-c4cnn(C)c4)cc3c12
InChIInChI=1S/C45H46F3N9O2/c1-25-37-33-16-29(31-19-52-55(4)22-31)17-35(34(33)20-51-42(37)53-40(25)27-7-11-56(12-8-27)23-44(2,3)58)57-13-9-26(10-14-57)38-39-32-6-5-28(36-21-49-24-59-36)15-30(32)18-50-43(39)54-41(38)45(46,47)48/h5-6,15-22,24,26-27,58H,7-14,23H2,1-4H3,(H,50,54)(H,51,53)
InChIKeyDPNIRYAUAAVPMM-UHFFFAOYSA-N
MW801.92 g/mol
LogP9.46
Rot. Bonds7

About 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol

2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol (PubChem CID 168926688) has the molecular formula C45H46F3N9O2 and a molecular weight of 801.92 g/mol. Its IUPAC name is 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol
PubChem CID168926688
Molecular FormulaC45H46F3N9O2
Molecular Weight801.92 g/mol
Exact Mass801.37
IUPAC Name2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol
SMILESCc1c(C2CCN(CC(C)(C)O)CC2)[nH]c2ncc3c(N4CCC(c5c(C(F)(F)F)[nH]c6ncc7cc(-c8cnco8)ccc7c56)CC4)cc(-c4cnn(C)c4)cc3c12
InChIInChI=1S/C45H46F3N9O2/c1-25-37-33-16-29(31-19-52-55(4)22-31)17-35(34(33)20-51-42(37)53-40(25)27-7-11-56(12-8-27)23-44(2,3)58)57-13-9-26(10-14-57)38-39-32-6-5-28(36-21-49-24-59-36)15-30(32)18-50-43(39)54-41(38)45(46,47)48/h5-6,15-22,24,26-27,58H,7-14,23H2,1-4H3,(H,50,54)(H,51,53)
InChIKeyDPNIRYAUAAVPMM-UHFFFAOYSA-N
XLogP9.46
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.92
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol 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 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol (CID 168926688) is 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol is Cc1c(C2CCN(CC(C)(C)O)CC2)[nH]c2ncc3c(N4CCC(c5c(C(F)(F)F)[nH]c6ncc7cc(-c8cnco8)ccc7c56)CC4)cc(-c4cnn(C)c4)cc3c12.
What is the InChIKey of 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is DPNIRYAUAAVPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N9O2/c1-25-37-33-16-29(31-19-52-55(4)22-31)17-35(34(33)20-51-42(37)53-40(25)27-7-11-56(12-8-27)23-44(2,3)58)57-13-9-26(10-14-57)38-39-32-6-5-28(36-21-49-24-59-36)15-30(32)18-50-43(39)54-41(38)45(46,47)48/h5-6,15-22,24,26-27,58H,7-14,23H2,1-4H3,(H,50,54)(H,51,53).
What are the key properties of 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol?
2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 801.92 g/mol, XLogP of 9.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[1-methyl-8-(1-methylpyrazol-4-yl)-6-[4-[7-(1,3-oxazol-5-yl)-2-(trifluoromethyl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]piperidin-1-yl]-3H-pyrrolo[2,3-c]isoquinolin-2-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 168926688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).