[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid

C28H26ClN9O4 — CID 118106183

IUPAC[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C(=O)O)c1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2C)cc1
InChIInChI=1S/C28H26ClN9O4/c1-16-26(17-3-6-19(7-4-17)36(28(40)41)11-12-42-2)33-27(31-16)23-9-10-24-32-21(14-25(39)38(23)24)20-13-18(29)5-8-22(20)37-15-30-34-35-37/h3-8,13-15,23H,9-12H2,1-2H3,(H,31,33)(H,40,41)/t23-/m0/s1
InChIKeyNBKUXDCNBQYXGU-QHCPKHFHSA-N
MW588.03 g/mol
LogP3.90
Rot. Bonds8

About [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid

[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid (PubChem CID 118106183) has the molecular formula C28H26ClN9O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid.

Molecular Properties

Compound Name[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid
PubChem CID118106183
Molecular FormulaC28H26ClN9O4
Molecular Weight588.03 g/mol
Exact Mass587.18
IUPAC Name[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid
SMILESCOCCN(C(=O)O)c1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2C)cc1
InChIInChI=1S/C28H26ClN9O4/c1-16-26(17-3-6-19(7-4-17)36(28(40)41)11-12-42-2)33-27(31-16)23-9-10-24-32-21(14-25(39)38(23)24)20-13-18(29)5-8-22(20)37-15-30-34-35-37/h3-8,13-15,23H,9-12H2,1-2H3,(H,31,33)(H,40,41)/t23-/m0/s1
InChIKeyNBKUXDCNBQYXGU-QHCPKHFHSA-N
XLogP3.90
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.03
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid?
The IUPAC name of [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid (CID 118106183) is [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid.
What is the SMILES notation for [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid?
The canonical SMILES for [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid is COCCN(C(=O)O)c1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2C)cc1.
What is the InChIKey of [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid?
The InChIKey is NBKUXDCNBQYXGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H26ClN9O4/c1-16-26(17-3-6-19(7-4-17)36(28(40)41)11-12-42-2)33-27(31-16)23-9-10-24-32-21(14-25(39)38(23)24)20-13-18(29)5-8-22(20)37-15-30-34-35-37/h3-8,13-15,23H,9-12H2,1-2H3,(H,31,33)(H,40,41)/t23-/m0/s1.
What are the key properties of [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid?
[4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid has a molecular weight of 588.03 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-5-methyl-1H-imidazol-4-yl]phenyl]-(2-methoxyethyl)carbamic acid is sourced from PubChem (CID 118106183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).