[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone

C23H25ClN4O — CID 139307708

IUPAC[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCn1ccc2c(Cl)c(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)cnc21
InChIInChI=1S/C23H25ClN4O/c1-26-10-9-19-21(24)20(13-25-22(19)26)23(29)28-12-11-27-14-17(7-8-18(27)15-28)16-5-3-2-4-6-16/h2-6,9-10,13,17-18H,7-8,11-12,14-15H2,1H3/t17-,18+/m0/s1
InChIKeyNRLXRFMFMWERBY-ZWKOTPCHSA-N
MW408.93 g/mol
LogP3.93
Rot. Bonds2

About [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone

[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone (PubChem CID 139307708) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone
PubChem CID139307708
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone
SMILESCn1ccc2c(Cl)c(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)cnc21
InChIInChI=1S/C23H25ClN4O/c1-26-10-9-19-21(24)20(13-25-22(19)26)23(29)28-12-11-27-14-17(7-8-18(27)15-28)16-5-3-2-4-6-16/h2-6,9-10,13,17-18H,7-8,11-12,14-15H2,1H3/t17-,18+/m0/s1
InChIKeyNRLXRFMFMWERBY-ZWKOTPCHSA-N
XLogP3.93
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone?
The IUPAC name of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone (CID 139307708) is [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone?
The canonical SMILES for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone is Cn1ccc2c(Cl)c(C(=O)N3CCN4C[C@@H](c5ccccc5)CC[C@@H]4C3)cnc21.
What is the InChIKey of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone?
The InChIKey is NRLXRFMFMWERBY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-26-10-9-19-21(24)20(13-25-22(19)26)23(29)28-12-11-27-14-17(7-8-18(27)15-28)16-5-3-2-4-6-16/h2-6,9-10,13,17-18H,7-8,11-12,14-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone?
[(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone has a molecular weight of 408.93 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aR)-7-phenyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-chloro-1-methylpyrrolo[2,3-b]pyridin-5-yl)methanone is sourced from PubChem (CID 139307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).