tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C38H57N7O5 — CID 176579597

IUPACtert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCOCCOc3cccc([C@@H]4CCCN(C(=O)CN5Cc6cncnc6C5)C4)c3)CC2)CC1
InChIInChI=1S/C38H57N7O5/c1-38(2,3)50-37(47)44-16-14-42(15-17-44)24-30-9-12-41(13-10-30)18-19-48-20-21-49-34-8-4-6-31(22-34)32-7-5-11-45(26-32)36(46)28-43-25-33-23-39-29-40-35(33)27-43/h4,6,8,22-23,29-30,32H,5,7,9-21,24-28H2,1-3H3/t32-/m1/s1
InChIKeyJACRXVUQEWEIAL-JGCGQSQUSA-N
MW691.92 g/mol
LogP3.86
Rot. Bonds12

About tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176579597) has the molecular formula C38H57N7O5 and a molecular weight of 691.92 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID176579597
Molecular FormulaC38H57N7O5
Molecular Weight691.92 g/mol
Exact Mass691.44
IUPAC Nametert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCOCCOc3cccc([C@@H]4CCCN(C(=O)CN5Cc6cncnc6C5)C4)c3)CC2)CC1
InChIInChI=1S/C38H57N7O5/c1-38(2,3)50-37(47)44-16-14-42(15-17-44)24-30-9-12-41(13-10-30)18-19-48-20-21-49-34-8-4-6-31(22-34)32-7-5-11-45(26-32)36(46)28-43-25-33-23-39-29-40-35(33)27-43/h4,6,8,22-23,29-30,32H,5,7,9-21,24-28H2,1-3H3/t32-/m1/s1
InChIKeyJACRXVUQEWEIAL-JGCGQSQUSA-N
XLogP3.86
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.92
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 176579597) is tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(CCOCCOc3cccc([C@@H]4CCCN(C(=O)CN5Cc6cncnc6C5)C4)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is JACRXVUQEWEIAL-JGCGQSQUSA-N. The full InChI is InChI=1S/C38H57N7O5/c1-38(2,3)50-37(47)44-16-14-42(15-17-44)24-30-9-12-41(13-10-30)18-19-48-20-21-49-34-8-4-6-31(22-34)32-7-5-11-45(26-32)36(46)28-43-25-33-23-39-29-40-35(33)27-43/h4,6,8,22-23,29-30,32H,5,7,9-21,24-28H2,1-3H3/t32-/m1/s1.
What are the key properties of tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 691.92 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-[2-[3-[(3S)-1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176579597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).