tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C30H45N7O6 — CID 175336779

About tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175336779) has the molecular formula C30H45N7O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175336779
• Molecular Formula: C30H45N7O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.34
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: COC(=O)CCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CC=NC2
• InChI: InChI=1S/C30H45N7O6/c1-30(2,3)43-29(39)37-16-15-36(20-22(37)8-11-31)27-24-9-12-32-19-25(24)33-28(34-27)42-21-23-7-5-13-35(23)14-6-17-41-18-10-26(38)40-4/h12,22-23H,5-10,13-21H2,1-4H3/t22-,23-/m0/s1
• InChIKey: AAYKSMNINWKLED-GOTSBHOMSA-N
• XLogP: 2.76
• TPSA: 142.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175336779) is tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is COC(=O)CCOCCCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CC=NC2.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is AAYKSMNINWKLED-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H45N7O6/c1-30(2,3)43-29(39)37-16-15-36(20-22(37)8-11-31)27-24-9-12-32-19-25(24)33-28(34-27)42-21-23-7-5-13-35(23)14-6-17-41-18-10-26(38)40-4/h12,22-23H,5-10,13-21H2,1-4H3/t22-,23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 599.73 g/mol, XLogP of 2.76, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).