1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

C30H34N6O3 — CID 118067059

IUPAC1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ccc3cnc(-c4ccnc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
InChIInChI=1S/C30H34N6O3/c1-21(37)35-13-9-26(10-14-35)36-15-8-24-17-32-29(33-30(24)36)23-6-11-31-28(16-23)39-20-27(38)19-34-12-7-22-4-2-3-5-25(22)18-34/h2-6,8,11,15-17,26-27,38H,7,9-10,12-14,18-20H2,1H3
InChIKeyARXRGEYBUDWSJJ-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.47
Rot. Bonds7

About 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone

1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 118067059) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
PubChem CID118067059
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2ccc3cnc(-c4ccnc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1
InChIInChI=1S/C30H34N6O3/c1-21(37)35-13-9-26(10-14-35)36-15-8-24-17-32-29(33-30(24)36)23-6-11-31-28(16-23)39-20-27(38)19-34-12-7-22-4-2-3-5-25(22)18-34/h2-6,8,11,15-17,26-27,38H,7,9-10,12-14,18-20H2,1H3
InChIKeyARXRGEYBUDWSJJ-UHFFFAOYSA-N
XLogP3.47
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 118067059) is 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2ccc3cnc(-c4ccnc(OCC(O)CN5CCc6ccccc6C5)c4)nc32)CC1.
What is the InChIKey of 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The InChIKey is ARXRGEYBUDWSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-21(37)35-13-9-26(10-14-35)36-15-8-24-17-32-29(33-30(24)36)23-6-11-31-28(16-23)39-20-27(38)19-34-12-7-22-4-2-3-5-25(22)18-34/h2-6,8,11,15-17,26-27,38H,7,9-10,12-14,18-20H2,1H3.
What are the key properties of 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone?
1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 526.64 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-4-pyridinyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118067059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).