6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C37H41N5O5 — CID 90856862

IUPAC6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC1CCN(C(=O)c2ccc(NC3=NC(c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)CN(C)C3=O)cc2)CC1
InChIInChI=1S/C37H41N5O5/c1-40-21-32(39-34(37(40)46)38-27-11-8-24(9-12-27)35(44)41-17-15-28(47-2)16-18-41)30-4-3-5-33(31(30)22-43)42-19-14-26-20-25(23-6-7-23)10-13-29(26)36(42)45/h3-5,8-13,20,23,28,32,43H,6-7,14-19,21-22H2,1-2H3,(H,38,39)
InChIKeyRITQVIRDHWHFTC-UHFFFAOYSA-N
MW635.77 g/mol
LogP4.53
Rot. Bonds7

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 90856862) has the molecular formula C37H41N5O5 and a molecular weight of 635.77 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID90856862
Molecular FormulaC37H41N5O5
Molecular Weight635.77 g/mol
Exact Mass635.31
IUPAC Name6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC1CCN(C(=O)c2ccc(NC3=NC(c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)CN(C)C3=O)cc2)CC1
InChIInChI=1S/C37H41N5O5/c1-40-21-32(39-34(37(40)46)38-27-11-8-24(9-12-27)35(44)41-17-15-28(47-2)16-18-41)30-4-3-5-33(31(30)22-43)42-19-14-26-20-25(23-6-7-23)10-13-29(26)36(42)45/h3-5,8-13,20,23,28,32,43H,6-7,14-19,21-22H2,1-2H3,(H,38,39)
InChIKeyRITQVIRDHWHFTC-UHFFFAOYSA-N
XLogP4.53
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 90856862) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is COC1CCN(C(=O)c2ccc(NC3=NC(c4cccc(N5CCc6cc(C7CC7)ccc6C5=O)c4CO)CN(C)C3=O)cc2)CC1.
What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RITQVIRDHWHFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5/c1-40-21-32(39-34(37(40)46)38-27-11-8-24(9-12-27)35(44)41-17-15-28(47-2)16-18-41)30-4-3-5-33(31(30)22-43)42-19-14-26-20-25(23-6-7-23)10-13-29(26)36(42)45/h3-5,8-13,20,23,28,32,43H,6-7,14-19,21-22H2,1-2H3,(H,38,39).
What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 635.77 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[4-(4-methoxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxo-2,3-dihydropyrazin-2-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90856862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).