3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C34H33N7O3 — CID 166484477

IUPAC3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCCC(C(=O)n1ccc2c(N3CC[C@]4(C3)[C@@H](C)CN4C(=O)CC#N)ncnc21)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C34H33N7O3/c1-3-26(23-8-10-25(11-9-23)40-19-24-6-4-5-7-27(24)33(40)44)32(43)39-16-13-28-30(36-21-37-31(28)39)38-17-14-34(20-38)22(2)18-41(34)29(42)12-15-35/h4-11,13,16,21-22,26H,3,12,14,17-20H2,1-2H3/t22-,26?,34-/m0/s1
InChIKeyQSJQBWSUAXUJHV-IRHHMAJBSA-N
MW587.68 g/mol
LogP4.77
Rot. Bonds6

About 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 166484477) has the molecular formula C34H33N7O3 and a molecular weight of 587.68 g/mol. Its IUPAC name is 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID166484477
Molecular FormulaC34H33N7O3
Molecular Weight587.68 g/mol
Exact Mass587.26
IUPAC Name3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCCC(C(=O)n1ccc2c(N3CC[C@]4(C3)[C@@H](C)CN4C(=O)CC#N)ncnc21)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C34H33N7O3/c1-3-26(23-8-10-25(11-9-23)40-19-24-6-4-5-7-27(24)33(40)44)32(43)39-16-13-28-30(36-21-37-31(28)39)38-17-14-34(20-38)22(2)18-41(34)29(42)12-15-35/h4-11,13,16,21-22,26H,3,12,14,17-20H2,1-2H3/t22-,26?,34-/m0/s1
InChIKeyQSJQBWSUAXUJHV-IRHHMAJBSA-N
XLogP4.77
TPSA115.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 166484477) is 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is CCC(C(=O)n1ccc2c(N3CC[C@]4(C3)[C@@H](C)CN4C(=O)CC#N)ncnc21)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is QSJQBWSUAXUJHV-IRHHMAJBSA-N. The full InChI is InChI=1S/C34H33N7O3/c1-3-26(23-8-10-25(11-9-23)40-19-24-6-4-5-7-27(24)33(40)44)32(43)39-16-13-28-30(36-21-37-31(28)39)38-17-14-34(20-38)22(2)18-41(34)29(42)12-15-35/h4-11,13,16,21-22,26H,3,12,14,17-20H2,1-2H3/t22-,26?,34-/m0/s1.
What are the key properties of 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 587.68 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-3-methyl-7-[7-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoyl]pyrrolo[2,3-d]pyrimidin-4-yl]-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 166484477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).