2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid

C32H33N7O7 — CID 11388020

IUPAC2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(CCc4ccccc4C3)OC21)NC1CCCC1
InChIInChI=1S/C32H33N7O7/c40-30(41)21-10-5-13-33-28(21)43-15-22-24-25(46-32(45-24)12-11-18-6-1-2-7-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-8-3-4-9-20/h1-2,5-7,10,13,16-17,20,22,24-25,29H,3-4,8-9,11-12,14-15H2,(H,40,41)(H2,34,35,37,38,42)
InChIKeyXPOFJMVWSZFNPH-UHFFFAOYSA-N
MW627.66 g/mol
LogP3.63
Rot. Bonds7

About 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid

2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11388020) has the molecular formula C32H33N7O7 and a molecular weight of 627.66 g/mol. Its IUPAC name is 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11388020
Molecular FormulaC32H33N7O7
Molecular Weight627.66 g/mol
Exact Mass627.24
IUPAC Name2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(CCc4ccccc4C3)OC21)NC1CCCC1
InChIInChI=1S/C32H33N7O7/c40-30(41)21-10-5-13-33-28(21)43-15-22-24-25(46-32(45-24)12-11-18-6-1-2-7-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-8-3-4-9-20/h1-2,5-7,10,13,16-17,20,22,24-25,29H,3-4,8-9,11-12,14-15H2,(H,40,41)(H2,34,35,37,38,42)
InChIKeyXPOFJMVWSZFNPH-UHFFFAOYSA-N
XLogP3.63
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.66
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid (CID 11388020) is 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid is O=C(Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC3(CCc4ccccc4C3)OC21)NC1CCCC1.
What is the InChIKey of 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is XPOFJMVWSZFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O7/c40-30(41)21-10-5-13-33-28(21)43-15-22-24-25(46-32(45-24)12-11-18-6-1-2-7-19(18)14-32)29(44-22)39-17-36-23-26(34-16-35-27(23)39)38-31(42)37-20-8-3-4-9-20/h1-2,5-7,10,13,16-17,20,22,24-25,29H,3-4,8-9,11-12,14-15H2,(H,40,41)(H2,34,35,37,38,42).
What are the key properties of 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid?
2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 627.66 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4'-[6-(cyclopentylcarbamoylamino)purin-9-yl]spiro[2,4-dihydro-1H-naphthalene-3,2'-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole]-6'-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11388020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).