1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C27H33N5O — CID 172702231

IUPAC1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(CCc3cnc4n3CCNC4)cc2)C[C@@H]1C
InChIInChI=1S/C27H33N5O/c1-3-27(33)32-19(2)16-24(23-6-4-5-7-25(23)32)30-21-11-8-20(9-12-21)10-13-22-17-29-26-18-28-14-15-31(22)26/h4-9,11-12,17,19,24,28,30H,3,10,13-16,18H2,1-2H3/t19-,24+/m0/s1
InChIKeyJWEUUQWWJBKHEB-YADARESESA-N
MW443.60 g/mol
LogP4.46
Rot. Bonds6

About 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 172702231) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID172702231
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@H](Nc2ccc(CCc3cnc4n3CCNC4)cc2)C[C@@H]1C
InChIInChI=1S/C27H33N5O/c1-3-27(33)32-19(2)16-24(23-6-4-5-7-25(23)32)30-21-11-8-20(9-12-21)10-13-22-17-29-26-18-28-14-15-31(22)26/h4-9,11-12,17,19,24,28,30H,3,10,13-16,18H2,1-2H3/t19-,24+/m0/s1
InChIKeyJWEUUQWWJBKHEB-YADARESESA-N
XLogP4.46
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 172702231) is 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(CCc3cnc4n3CCNC4)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is JWEUUQWWJBKHEB-YADARESESA-N. The full InChI is InChI=1S/C27H33N5O/c1-3-27(33)32-19(2)16-24(23-6-4-5-7-25(23)32)30-21-11-8-20(9-12-21)10-13-22-17-29-26-18-28-14-15-31(22)26/h4-9,11-12,17,19,24,28,30H,3,10,13-16,18H2,1-2H3/t19-,24+/m0/s1.
What are the key properties of 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 443.60 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-methyl-4-[4-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)ethyl]anilino]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 172702231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).