(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

C23H25N5O4 — CID 86694433

IUPAC(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)N2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C23H25N5O4/c1-31-22(29)16-6-4-15(5-7-16)13-32-23(30)28-11-2-3-18-19(28)9-12-27(18)21-17-8-10-24-20(17)25-14-26-21/h4-8,10,14,18-19H,2-3,9,11-13H2,1H3,(H,24,25,26)/t18-,19-/m1/s1
InChIKeyUIIUTLYRQKDIQE-RTBURBONSA-N
MW435.48 g/mol
LogP3.12
Rot. Bonds4

About (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate

(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (PubChem CID 86694433) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
PubChem CID86694433
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)N2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C23H25N5O4/c1-31-22(29)16-6-4-15(5-7-16)13-32-23(30)28-11-2-3-18-19(28)9-12-27(18)21-17-8-10-24-20(17)25-14-26-21/h4-8,10,14,18-19H,2-3,9,11-13H2,1H3,(H,24,25,26)/t18-,19-/m1/s1
InChIKeyUIIUTLYRQKDIQE-RTBURBONSA-N
XLogP3.12
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate (CID 86694433) is (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is COC(=O)c1ccc(COC(=O)N2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
The InChIKey is UIIUTLYRQKDIQE-RTBURBONSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-31-22(29)16-6-4-15(5-7-16)13-32-23(30)28-11-2-3-18-19(28)9-12-27(18)21-17-8-10-24-20(17)25-14-26-21/h4-8,10,14,18-19H,2-3,9,11-13H2,1H3,(H,24,25,26)/t18-,19-/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate?
(4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl (3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate is sourced from PubChem (CID 86694433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).