[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone

C26H30N6O — CID 168926548

IUPAC[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone
SMILESCn1cc(-c2ccc3cnc4[nH]cc(C5CCC(C(=O)N6CCNCC6)CC5)c4c3c2)cn1
InChIInChI=1S/C26H30N6O/c1-31-16-21(14-30-31)19-6-7-20-13-28-25-24(22(20)12-19)23(15-29-25)17-2-4-18(5-3-17)26(33)32-10-8-27-9-11-32/h6-7,12-18,27H,2-5,8-11H2,1H3,(H,28,29)
InChIKeyUPVFPLKFWMCNIC-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.82
Rot. Bonds3

About [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone

[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone (PubChem CID 168926548) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone
PubChem CID168926548
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone
SMILESCn1cc(-c2ccc3cnc4[nH]cc(C5CCC(C(=O)N6CCNCC6)CC5)c4c3c2)cn1
InChIInChI=1S/C26H30N6O/c1-31-16-21(14-30-31)19-6-7-20-13-28-25-24(22(20)12-19)23(15-29-25)17-2-4-18(5-3-17)26(33)32-10-8-27-9-11-32/h6-7,12-18,27H,2-5,8-11H2,1H3,(H,28,29)
InChIKeyUPVFPLKFWMCNIC-UHFFFAOYSA-N
XLogP3.82
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexan-1-ol
CID 168926736
[8-(1-methylpyrazol-4-yl)-2-trimethylsilyl-3H-pyrrolo[2,3-c]isoquinolin-1-yl]methanol
CID 174059960
3-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-4-ol
CID 168925716
2-(4-hydroxypiperidin-1-yl)-N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]acetamide
CID 138587464
N-[1-(2-fluoroethyl)-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 140816424
tert-butyl 3-[4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372880
(4-methylpiperazin-1-yl)-(8-pyridin-3-yl-3H-pyrrolo[2,3-c]isoquinolin-1-yl)methanone
CID 168926549
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-yltriazol-4-yl)ethanone
CID 157434152
N-methyl-6-(1-methylpyrazol-4-yl)isoquinoline-3-carboxamide
CID 168926334
N-[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]-2-piperidin-4-yloxypyridine-4-carboxamide
CID 138587595

Frequently Asked Questions

What is the IUPAC name of [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone (CID 168926548) is [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone is Cn1cc(-c2ccc3cnc4[nH]cc(C5CCC(C(=O)N6CCNCC6)CC5)c4c3c2)cn1.
What is the InChIKey of [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone?
The InChIKey is UPVFPLKFWMCNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-31-16-21(14-30-31)19-6-7-20-13-28-25-24(22(20)12-19)23(15-29-25)17-2-4-18(5-3-17)26(33)32-10-8-27-9-11-32/h6-7,12-18,27H,2-5,8-11H2,1H3,(H,28,29).
What are the key properties of [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone?
[4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone has a molecular weight of 442.57 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(1-methylpyrazol-4-yl)-3H-pyrrolo[2,3-c]isoquinolin-1-yl]cyclohexyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 168926548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).