2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane

C33H49N3O — CID 157183513

IUPAC2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane
SMILESCC.CC.CC.Cc1cc(-c2cnc(C3CCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cn2)c(C)cn1
InChIInChI=1S/C27H31N3O.3C2H6/c1-16(2)27(20-6-7-20)21-8-5-19-9-10-25(31-26(19)12-21)24-15-29-23(14-30-24)22-11-18(4)28-13-17(22)3;3*1-2/h5,8,11-16,20,25,27H,6-7,9-10H2,1-4H3;3*1-2H3/t25?,27-;;;/m0.../s1
InChIKeyAOVLUHFJDQERTC-BNOLMJDRSA-N
MW503.78 g/mol
LogP9.45
Rot. Bonds5

About 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane

2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane (PubChem CID 157183513) has the molecular formula C33H49N3O and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane.

Molecular Properties

Compound Name2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane
PubChem CID157183513
Molecular FormulaC33H49N3O
Molecular Weight503.78 g/mol
Exact Mass503.39
IUPAC Name2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane
SMILESCC.CC.CC.Cc1cc(-c2cnc(C3CCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cn2)c(C)cn1
InChIInChI=1S/C27H31N3O.3C2H6/c1-16(2)27(20-6-7-20)21-8-5-19-9-10-25(31-26(19)12-21)24-15-29-23(14-30-24)22-11-18(4)28-13-17(22)3;3*1-2/h5,8,11-16,20,25,27H,6-7,9-10H2,1-4H3;3*1-2H3/t25?,27-;;;/m0.../s1
InChIKeyAOVLUHFJDQERTC-BNOLMJDRSA-N
XLogP9.45
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.78
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane?
The IUPAC name of 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane (CID 157183513) is 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane.
What is the SMILES notation for 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane?
The canonical SMILES for 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane is CC.CC.CC.Cc1cc(-c2cnc(C3CCc4ccc([C@@H](C(C)C)C5CC5)cc4O3)cn2)c(C)cn1.
What is the InChIKey of 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane?
The InChIKey is AOVLUHFJDQERTC-BNOLMJDRSA-N. The full InChI is InChI=1S/C27H31N3O.3C2H6/c1-16(2)27(20-6-7-20)21-8-5-19-9-10-25(31-26(19)12-21)24-15-29-23(14-30-24)22-11-18(4)28-13-17(22)3;3*1-2/h5,8,11-16,20,25,27H,6-7,9-10H2,1-4H3;3*1-2H3/t25?,27-;;;/m0.../s1.
What are the key properties of 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane?
2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane has a molecular weight of 503.78 g/mol, XLogP of 9.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1S)-1-cyclopropyl-2-methylpropyl]-3,4-dihydro-2H-chromen-2-yl]-5-(2,5-dimethyl-4-pyridinyl)pyrazine;ethane is sourced from PubChem (CID 157183513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).