[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C27H34N4O2 — CID 67141904

IUPAC[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1c(C)c(C)c2cc(C(=O)N3CCC(CO)CC3)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C27H34N4O2/c1-4-31-19(3)18(2)23-15-24(27(33)29-12-9-20(17-32)10-13-29)28-26(25(23)31)30-14-11-21-7-5-6-8-22(21)16-30/h5-8,15,20,32H,4,9-14,16-17H2,1-3H3
InChIKeyCRDCCNDZKQREKI-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.08
Rot. Bonds4

About [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 67141904) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID67141904
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1c(C)c(C)c2cc(C(=O)N3CCC(CO)CC3)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C27H34N4O2/c1-4-31-19(3)18(2)23-15-24(27(33)29-12-9-20(17-32)10-13-29)28-26(25(23)31)30-14-11-21-7-5-6-8-22(21)16-30/h5-8,15,20,32H,4,9-14,16-17H2,1-3H3
InChIKeyCRDCCNDZKQREKI-UHFFFAOYSA-N
XLogP4.08
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone 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 [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 67141904) is [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is CCn1c(C)c(C)c2cc(C(=O)N3CCC(CO)CC3)nc(N3CCc4ccccc4C3)c21.
What is the InChIKey of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is CRDCCNDZKQREKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-31-19(3)18(2)23-15-24(27(33)29-12-9-20(17-32)10-13-29)28-26(25(23)31)30-14-11-21-7-5-6-8-22(21)16-30/h5-8,15,20,32H,4,9-14,16-17H2,1-3H3.
What are the key properties of [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dihydro-1H-isoquinolin-2-yl)-1-ethyl-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 67141904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).