6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one

C23H31N3O4 — CID 146041092

IUPAC6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2c(nc1OC)CN(C1CCCC1)C2=O
InChIInChI=1S/C23H31N3O4/c1-3-23(13-27)11-15-8-9-19(23)26(15)22(29)17-10-16-18(24-20(17)30-2)12-25(21(16)28)14-6-4-5-7-14/h10,14-15,19,27H,3-9,11-13H2,1-2H3/t15-,19+,23-/m0/s1
InChIKeySSJRMOIBAIGYMZ-YWBKXGLFSA-N
MW413.52 g/mol
LogP2.75
Rot. Bonds5

About 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one

6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 146041092) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID146041092
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2c(nc1OC)CN(C1CCCC1)C2=O
InChIInChI=1S/C23H31N3O4/c1-3-23(13-27)11-15-8-9-19(23)26(15)22(29)17-10-16-18(24-20(17)30-2)12-25(21(16)28)14-6-4-5-7-14/h10,14-15,19,27H,3-9,11-13H2,1-2H3/t15-,19+,23-/m0/s1
InChIKeySSJRMOIBAIGYMZ-YWBKXGLFSA-N
XLogP2.75
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one (CID 146041092) is 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one is CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2c(nc1OC)CN(C1CCCC1)C2=O.
What is the InChIKey of 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SSJRMOIBAIGYMZ-YWBKXGLFSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-23(13-27)11-15-8-9-19(23)26(15)22(29)17-10-16-18(24-20(17)30-2)12-25(21(16)28)14-6-4-5-7-14/h10,14-15,19,27H,3-9,11-13H2,1-2H3/t15-,19+,23-/m0/s1.
What are the key properties of 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one?
6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 413.52 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-3-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 146041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).