3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H30N4O4 — CID 170502964

IUPAC3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1C[C@H]3CN(C(C)=O)C[C@@]3(CO)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C21H30N4O4/c1-13(2)25-9-18-17(20(25)28)5-15(19(22-18)29-4)6-23-7-16-8-24(14(3)27)11-21(16,10-23)12-26/h5,13,16,26H,6-12H2,1-4H3/t16-,21+/m0/s1
InChIKeyJPHQHSWQNFUECU-HRAATJIYSA-N
MW402.50 g/mol
LogP0.73
Rot. Bonds5

About 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 170502964) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID170502964
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN1C[C@H]3CN(C(C)=O)C[C@@]3(CO)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C21H30N4O4/c1-13(2)25-9-18-17(20(25)28)5-15(19(22-18)29-4)6-23-7-16-8-24(14(3)27)11-21(16,10-23)12-26/h5,13,16,26H,6-12H2,1-4H3/t16-,21+/m0/s1
InChIKeyJPHQHSWQNFUECU-HRAATJIYSA-N
XLogP0.73
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 170502964) is 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN1C[C@H]3CN(C(C)=O)C[C@@]3(CO)C1)C(=O)N(C(C)C)C2.
What is the InChIKey of 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JPHQHSWQNFUECU-HRAATJIYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13(2)25-9-18-17(20(25)28)5-15(19(22-18)29-4)6-23-7-16-8-24(14(3)27)11-21(16,10-23)12-26/h5,13,16,26H,6-12H2,1-4H3/t16-,21+/m0/s1.
What are the key properties of 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 402.50 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aS)-5-acetyl-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-2-methoxy-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 170502964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).