(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

C23H22ClN3O3 — CID 90954244

IUPAC(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccc3ccccc3c2)c2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C23H22ClN3O3/c24-20-19-16(11-13-8-9-14-4-1-2-5-15(14)10-13)12-18(23(29)30)27(19)22(28)21(26-20)25-17-6-3-7-17/h1-2,4-5,8-10,16-18H,3,6-7,11-12H2,(H,25,26)(H,29,30)/t16-,18-/m0/s1
InChIKeyXKUJJNCHGLTFKI-WMZOPIPTSA-N
MW423.90 g/mol
LogP4.37
Rot. Bonds5

About (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 90954244) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID90954244
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Cc2ccc3ccccc3c2)c2c(Cl)nc(NC3CCC3)c(=O)n21
InChIInChI=1S/C23H22ClN3O3/c24-20-19-16(11-13-8-9-14-4-1-2-5-15(14)10-13)12-18(23(29)30)27(19)22(28)21(26-20)25-17-6-3-7-17/h1-2,4-5,8-10,16-18H,3,6-7,11-12H2,(H,25,26)(H,29,30)/t16-,18-/m0/s1
InChIKeyXKUJJNCHGLTFKI-WMZOPIPTSA-N
XLogP4.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 90954244) is (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is O=C(O)[C@@H]1C[C@H](Cc2ccc3ccccc3c2)c2c(Cl)nc(NC3CCC3)c(=O)n21.
What is the InChIKey of (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is XKUJJNCHGLTFKI-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c24-20-19-16(11-13-8-9-14-4-1-2-5-15(14)10-13)12-18(23(29)30)27(19)22(28)21(26-20)25-17-6-3-7-17/h1-2,4-5,8-10,16-18H,3,6-7,11-12H2,(H,25,26)(H,29,30)/t16-,18-/m0/s1.
What are the key properties of (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
(6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 423.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-1-chloro-3-(cyclobutylamino)-8-(naphthalen-2-ylmethyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 90954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).