2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid

About 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid

2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 67139309) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name	2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID	67139309
Molecular Formula	C26H30N4O5
Molecular Weight	478.55 g/mol
Exact Mass	478.22
IUPAC Name	2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid
SMILES	[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CC)c(O)c(N2CCC(OCC(=O)O)C2)c1
InChI	InChI=1S/C26H30N4O5/c1-2-15-9-18(10-21(25(15)34)29-8-7-19(12-29)35-14-23(32)33)22(31)13-30-11-17-5-6-20(16-3-4-16)28-24(17)26(30)27/h5-6,9-10,16,19,27,34H,2-4,7-8,11-14H2,1H3,(H,32,33)/b27-26-
InChIKey	ORCDNFRBCNNFHV-RQZHXJHFSA-N
XLogP	2.93
TPSA	127.05 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid (CID 67139309) is 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(CC)c(O)c(N2CCC(OCC(=O)O)C2)c1.

What is the InChIKey of 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is ORCDNFRBCNNFHV-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-2-15-9-18(10-21(25(15)34)29-8-7-19(12-29)35-14-23(32)33)22(31)13-30-11-17-5-6-20(16-3-4-16)28-24(17)26(30)27/h5-6,9-10,16,19,27,34H,2-4,7-8,11-14H2,1H3,(H,32,33)/b27-26-.

What are the key properties of 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 478.55 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-3-ethyl-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 67139309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).