6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C28H33N5O — CID 166093188

IUPAC6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)CC1C
InChIInChI=1S/C28H33N5O/c1-18(2)33-13-12-32(17-19(33)3)24-7-4-20(5-8-24)23-15-26(27(29)31-16-23)21-6-9-25-22(14-21)10-11-30-28(25)34/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H2,29,31)(H,30,34)
InChIKeyGBIBWVQGSHALMO-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.20
Rot. Bonds4

About 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093188) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID166093188
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)CC1C
InChIInChI=1S/C28H33N5O/c1-18(2)33-13-12-32(17-19(33)3)24-7-4-20(5-8-24)23-15-26(27(29)31-16-23)21-6-9-25-22(14-21)10-11-30-28(25)34/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H2,29,31)(H,30,34)
InChIKeyGBIBWVQGSHALMO-UHFFFAOYSA-N
XLogP4.20
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166093188) is 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2)CC1C.
What is the InChIKey of 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is GBIBWVQGSHALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-18(2)33-13-12-32(17-19(33)3)24-7-4-20(5-8-24)23-15-26(27(29)31-16-23)21-6-9-25-22(14-21)10-11-30-28(25)34/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H2,29,31)(H,30,34).
What are the key properties of 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 455.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[4-(3-methyl-4-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).