2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C28H30ClN5O5 — CID 170100009

IUPAC2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cn4cccnc4n3)c2C1N1CCCC1=O
InChIInChI=1S/C28H30ClN5O5/c29-21-8-9-22(39-16-17-15-32-12-4-11-30-28(32)31-17)24-20(21)10-14-34(25(24)33-13-3-7-23(33)35)26(36)18-5-1-2-6-19(18)27(37)38/h4,8-9,11-12,15,18-19,25H,1-3,5-7,10,13-14,16H2,(H,37,38)
InChIKeySDDJLWJLIDSWFA-UHFFFAOYSA-N
MW552.03 g/mol
LogP3.86
Rot. Bonds6

About 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 170100009) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID170100009
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cn4cccnc4n3)c2C1N1CCCC1=O
InChIInChI=1S/C28H30ClN5O5/c29-21-8-9-22(39-16-17-15-32-12-4-11-30-28(32)31-17)24-20(21)10-14-34(25(24)33-13-3-7-23(33)35)26(36)18-5-1-2-6-19(18)27(37)38/h4,8-9,11-12,15,18-19,25H,1-3,5-7,10,13-14,16H2,(H,37,38)
InChIKeySDDJLWJLIDSWFA-UHFFFAOYSA-N
XLogP3.86
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-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-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 170100009) is 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1C(=O)N1CCc2c(Cl)ccc(OCc3cn4cccnc4n3)c2C1N1CCCC1=O.
What is the InChIKey of 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is SDDJLWJLIDSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c29-21-8-9-22(39-16-17-15-32-12-4-11-30-28(32)31-17)24-20(21)10-14-34(25(24)33-13-3-7-23(33)35)26(36)18-5-1-2-6-19(18)27(37)38/h4,8-9,11-12,15,18-19,25H,1-3,5-7,10,13-14,16H2,(H,37,38).
What are the key properties of 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 552.03 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170100009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).