6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

C28H29N5O — CID 147438150

IUPAC6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1
InChIInChI=1S/C28H29N5O/c1-19-29-14-24(15-30-19)28-26-11-23-17-33(27(34)12-21(23)10-22(26)13-31-28)25-8-5-9-32(18-25)16-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,25H,5,8-9,12-13,16-18H2,1H3/t25-/m1/s1
InChIKeyDVRMFSXKXUPOBH-RUZDIDTESA-N
MW451.57 g/mol
LogP3.69
Rot. Bonds4

About 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one

6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (PubChem CID 147438150) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
PubChem CID147438150
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
SMILESCc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1
InChIInChI=1S/C28H29N5O/c1-19-29-14-24(15-30-19)28-26-11-23-17-33(27(34)12-21(23)10-22(26)13-31-28)25-8-5-9-32(18-25)16-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,25H,5,8-9,12-13,16-18H2,1H3/t25-/m1/s1
InChIKeyDVRMFSXKXUPOBH-RUZDIDTESA-N
XLogP3.69
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The IUPAC name of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one (CID 147438150) is 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one.
What is the SMILES notation for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The canonical SMILES for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is Cc1ncc(C2=NCc3cc4c(cc32)CN([C@@H]2CCCN(Cc3ccccc3)C2)C(=O)C4)cn1.
What is the InChIKey of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
The InChIKey is DVRMFSXKXUPOBH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N5O/c1-19-29-14-24(15-30-19)28-26-11-23-17-33(27(34)12-21(23)10-22(26)13-31-28)25-8-5-9-32(18-25)16-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,25H,5,8-9,12-13,16-18H2,1H3/t25-/m1/s1.
What are the key properties of 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one?
6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one has a molecular weight of 451.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-benzylpiperidin-3-yl]-3-(2-methylpyrimidin-5-yl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one is sourced from PubChem (CID 147438150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).