(3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

C35H45N5O4 — CID 166141799

About (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone

(3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (PubChem CID 166141799) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• PubChem CID: 166141799
• Molecular Formula: C35H45N5O4
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.35
• IUPAC Name: (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
• SMILES: Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN6CCC(CO)CC6)CC5)nc(N5CCCC(C)C5)c4C3)c12
• InChI: InChI=1S/C35H45N5O4/c1-23-5-4-12-39(17-23)32-29-18-40(33(43)28-16-27(42)15-26-7-3-6-24(2)31(26)28)19-30(29)36-34(37-32)44-22-35(10-11-35)21-38-13-8-25(20-41)9-14-38/h3,6-7,15-16,23,25,41-42H,4-5,8-14,17-22H2,1-2H3
• InChIKey: XNSZIFZQWJCFOT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The IUPAC name of (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone (CID 166141799) is (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The canonical SMILES for (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is Cc1cccc2cc(O)cc(C(=O)N3Cc4nc(OCC5(CN6CCC(CO)CC6)CC5)nc(N5CCCC(C)C5)c4C3)c12.

What is the InChIKey of (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

The InChIKey is XNSZIFZQWJCFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-23-5-4-12-39(17-23)32-29-18-40(33(43)28-16-27(42)15-26-7-3-6-24(2)31(26)28)19-30(29)36-34(37-32)44-22-35(10-11-35)21-38-13-8-25(20-41)9-14-38/h3,6-7,15-16,23,25,41-42H,4-5,8-14,17-22H2,1-2H3.

What are the key properties of (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone?

(3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone has a molecular weight of 599.78 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-8-methylnaphthalen-1-yl)-[2-[[1-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 166141799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).