1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C32H46N8O3 — CID 177373404

About 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 177373404) has the molecular formula C32H46N8O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 177373404
• Molecular Formula: C32H46N8O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.37
• IUPAC Name: 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)nc(N3CCC(N(C)C)C3)n2)CC1
• InChI: InChI=1S/C32H46N8O3/c1-22(41)37-14-9-25(10-15-37)33-30-18-27(34-32(35-30)40-16-11-26(20-40)36(2)3)31(43)39-17-12-28(29(42)21-39)38-13-8-23-6-4-5-7-24(23)19-38/h4-7,18,25-26,28-29,42H,8-17,19-21H2,1-3H3,(H,33,34,35)/t26?,28-,29-/m1/s1
• InChIKey: UXVYOAMOJSEXQJ-UDBPPPDTSA-N
• XLogP: 1.67
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 177373404) is 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)nc(N3CCC(N(C)C)C3)n2)CC1.

What is the InChIKey of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is UXVYOAMOJSEXQJ-UDBPPPDTSA-N. The full InChI is InChI=1S/C32H46N8O3/c1-22(41)37-14-9-25(10-15-37)33-30-18-27(34-32(35-30)40-16-11-26(20-40)36(2)3)31(43)39-17-12-28(29(42)21-39)38-13-8-23-6-4-5-7-24(23)19-38/h4-7,18,25-26,28-29,42H,8-17,19-21H2,1-3H3,(H,33,34,35)/t26?,28-,29-/m1/s1.

What are the key properties of 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?

1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 590.77 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 177373404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).