ASQYESNEKNOSJZ-UHFFFAOYSA-N

Name: ASQYESNEKNOSJZ-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₄H₄₄N₈O₄ — CID 86686654

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate

SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1

InChIInChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38)

InChIKeyASQYESNEKNOSJZ-UHFFFAOYSA-N

MW628.78 g/mol

LogP5.67

Rot. Bonds5

About ASQYESNEKNOSJZ-UHFFFAOYSA-N

ASQYESNEKNOSJZ-UHFFFAOYSA-N (PubChem CID 86686654) has the molecular formula C₃₄H₄₄N₈O₄ and a molecular weight of 628.78 g/mol. Its IUPAC name is tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate.

Molecular Properties

Compound Name	ASQYESNEKNOSJZ-UHFFFAOYSA-N
PubChem CID	86686654
Molecular Formula	C₃₄H₄₄N₈O₄
Molecular Weight	628.78 g/mol
Exact Mass	628.35
IUPAC Name	tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate
SMILES	CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChI	InChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38)
InChIKey	ASQYESNEKNOSJZ-UHFFFAOYSA-N
XLogP	5.67
TPSA	125.79 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ASQYESNEKNOSJZ-UHFFFAOYSA-N?

The IUPAC name of ASQYESNEKNOSJZ-UHFFFAOYSA-N (CID 86686654) is tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate.

What is the SMILES notation for ASQYESNEKNOSJZ-UHFFFAOYSA-N?

The canonical SMILES for ASQYESNEKNOSJZ-UHFFFAOYSA-N is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.

What is the InChIKey of ASQYESNEKNOSJZ-UHFFFAOYSA-N?

The InChIKey is ASQYESNEKNOSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38).

What are the key properties of ASQYESNEKNOSJZ-UHFFFAOYSA-N?

ASQYESNEKNOSJZ-UHFFFAOYSA-N has a molecular weight of 628.78 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ASQYESNEKNOSJZ-UHFFFAOYSA-N is sourced from PubChem (CID 86686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 86686654 — identifiers, structure, computed properties (public domain)

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