[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H49N9O3 — CID 171798326

IUPAC[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC[C@@H](C)Nc1nc(NC2CC3CCC(C2)N3C(=O)OC2CN(C/C=C/CN(C)C)C2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C31H49N9O3/c1-21(19-42-4)33-30-35-28(27-29(36-30)39(20-32-27)23-9-5-6-10-23)34-22-15-24-11-12-25(16-22)40(24)31(41)43-26-17-38(18-26)14-8-7-13-37(2)3/h7-8,20-26H,5-6,9-19H2,1-4H3,(H2,33,34,35,36)/b8-7+/t21-,22?,24?,25?/m1/s1
InChIKeyRVSCFYGQDFBHPC-KYKOECSXSA-N
MW595.79 g/mol
LogP3.73
Rot. Bonds12

About [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798326) has the molecular formula C31H49N9O3 and a molecular weight of 595.79 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798326
Molecular FormulaC31H49N9O3
Molecular Weight595.79 g/mol
Exact Mass595.40
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC[C@@H](C)Nc1nc(NC2CC3CCC(C2)N3C(=O)OC2CN(C/C=C/CN(C)C)C2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C31H49N9O3/c1-21(19-42-4)33-30-35-28(27-29(36-30)39(20-32-27)23-9-5-6-10-23)34-22-15-24-11-12-25(16-22)40(24)31(41)43-26-17-38(18-26)14-8-7-13-37(2)3/h7-8,20-26H,5-6,9-19H2,1-4H3,(H2,33,34,35,36)/b8-7+/t21-,22?,24?,25?/m1/s1
InChIKeyRVSCFYGQDFBHPC-KYKOECSXSA-N
XLogP3.73
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798326) is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC[C@@H](C)Nc1nc(NC2CC3CCC(C2)N3C(=O)OC2CN(C/C=C/CN(C)C)C2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RVSCFYGQDFBHPC-KYKOECSXSA-N. The full InChI is InChI=1S/C31H49N9O3/c1-21(19-42-4)33-30-35-28(27-29(36-30)39(20-32-27)23-9-5-6-10-23)34-22-15-24-11-12-25(16-22)40(24)31(41)43-26-17-38(18-26)14-8-7-13-37(2)3/h7-8,20-26H,5-6,9-19H2,1-4H3,(H2,33,34,35,36)/b8-7+/t21-,22?,24?,25?/m1/s1.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 3.73, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[9-cyclopentyl-2-[[(2R)-1-methoxypropan-2-yl]amino]purin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).