tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C29H40N6O4 — CID 162745141

About tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 162745141) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 162745141
• Molecular Formula: C29H40N6O4
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.31
• IUPAC Name: tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)ncn2)CC1
• InChI: InChI=1S/C29H40N6O4/c1-29(2,3)39-28(38)33-13-9-22(10-14-33)32-26-16-23(30-19-31-26)27(37)35-15-11-24(25(36)18-35)34-12-8-20-6-4-5-7-21(20)17-34/h4-7,16,19,22,24-25,36H,8-15,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1
• InChIKey: VAQZAOIGWJJJEZ-JWQCQUIFSA-N
• XLogP: 2.92
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 162745141) is tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(C(=O)N3CC[C@@H](N4CCc5ccccc5C4)[C@H](O)C3)ncn2)CC1.

What is the InChIKey of tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is VAQZAOIGWJJJEZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-29(2,3)39-28(38)33-13-9-22(10-14-33)32-26-16-23(30-19-31-26)27(37)35-15-11-24(25(36)18-35)34-12-8-20-6-4-5-7-21(20)17-34/h4-7,16,19,22,24-25,36H,8-15,17-18H2,1-3H3,(H,30,31,32)/t24-,25-/m1/s1.

What are the key properties of tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 162745141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).