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

C30H42N8O3 — CID 140851294

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

tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 140851294) has the molecular formula C30H42N8O3 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 140851294
• Molecular Formula: C30H42N8O3
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.34
• IUPAC Name: tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccncc2C)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H42N8O3/c1-21-16-32-11-9-26(21)36-13-10-24-25(19-36)33-28(40-20-22-8-7-12-35(22)6)34-27(24)37-14-15-38(23(18-37)17-31-5)29(39)41-30(2,3)4/h9,11,16,22-23H,7-8,10,12-15,17-20H2,1-4,6H3/t22-,23-/m0/s1
• InChIKey: GENCZINWMXKSQD-GOTSBHOMSA-N
• XLogP: 3.56
• TPSA: 91.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	3.56
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 (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 140851294) is tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2ccncc2C)C3)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is GENCZINWMXKSQD-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H42N8O3/c1-21-16-32-11-9-26(21)36-13-10-24-25(19-36)33-28(40-20-22-8-7-12-35(22)6)34-27(24)37-14-15-38(23(18-37)17-31-5)29(39)41-30(2,3)4/h9,11,16,22-23H,7-8,10,12-15,17-20H2,1-4,6H3/t22-,23-/m0/s1.

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

tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 562.72 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-(isocyanomethyl)-4-[7-(3-methyl-4-pyridinyl)-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 140851294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).