tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C33H42N8O3 — CID 140851317

About tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851317) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 140851317
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H42N8O3/c1-33(2,3)44-32(42)41-17-16-40(20-25(41)19-34-4)30-27-12-15-39(29-10-6-8-23-18-35-13-11-26(23)29)21-28(27)36-31(37-30)43-22-24-9-7-14-38(24)5/h6,8,10-11,13,18,24-25H,7,9,12,14-17,19-22H2,1-3,5H3/t24-,25?/m0/s1
• InChIKey: LITBSLNOORIHET-SKCDSABHSA-N
• XLogP: 4.41
• TPSA: 91.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851317) is tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cnccc24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is LITBSLNOORIHET-SKCDSABHSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-33(2,3)44-32(42)41-17-16-40(20-25(41)19-34-4)30-27-12-15-39(29-10-6-8-23-18-35-13-11-26(23)29)21-28(27)36-31(37-30)43-22-24-9-7-14-38(24)5/h6,8,10-11,13,18,24-25H,7,9,12,14-17,19-22H2,1-3,5H3/t24-,25?/m0/s1.

What are the key properties of tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 598.75 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(isocyanomethyl)-4-[7-isoquinolin-5-yl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140851317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).